421
Summary
| Name: | 6-CARBAMIMIDOYL-4-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-NAPHTHALENE-2-CARBOXYLIC ACID METHYL ESTER |
| Synonyms: | METHYL 6-[AMINO(IMINO)METHYL]-4-[(3-HYDROXY-2-METHYLBENZOYL)AMINO]-2-NAPHTHOATE |
| Formula: | C21 H19 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 377.393 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | methyl 6-carbamimidoyl-4-{[(3-hydroxy-2-methylphenyl)carbonyl]amino}naphthalene-2-carboxylate |
| OpenEye OEToolkits | 1.5.0 | methyl 6-carbamimidoyl-4-[(3-hydroxy-2-methyl-phenyl)carbonylamino]naphthalene-2-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OC)c2cc1c(cc(C(=[N@H])N)cc1)c(c2)NC(=O)c3cccc(O)c3C |
| SMILES_CANONICAL | CACTVS | 3.341 | COC(=O)c1cc(NC(=O)c2cccc(O)c2C)c3cc(ccc3c1)C(N)=N |
| SMILES | CACTVS | 3.341 | COC(=O)c1cc(NC(=O)c2cccc(O)c2C)c3cc(ccc3c1)C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(\c1ccc2cc(cc(c2c1)NC(=O)c3cccc(c3C)O)C(=O)OC)/N |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(c1ccc2cc(cc(c2c1)NC(=O)c3cccc(c3C)O)C(=O)OC)N |
| InChI | InChI | 1.03 | InChI=1S/C21H19N3O4/c1-11-15(4-3-5-18(11)25)20(26)24-17-10-14(21(27)28-2)8-12-6-7-13(19(22)23)9-16(12)17/h3-10,25H,1-2H3,(H3,22,23)(H,24,26) |
| InChIKey | InChI | 1.03 | OUBRALHIKGRAMA-UHFFFAOYSA-N |
