methyl 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[3-(dimethylamino)propyl-methylamino]-3-nitrobenzoate

C27H36N6O4 — CID 118338322

About methyl 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[3-(dimethylamino)propyl-methylamino]-3-nitrobenzoate

methyl 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[3-(dimethylamino)propyl-methylamino]-3-nitrobenzoate (PubChem CID 118338322) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is methyl 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[3-(dimethylamino)propyl-methylamino]-3-nitrobenzoate.

Molecular Properties

• Compound Name: methyl 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[3-(dimethylamino)propyl-methylamino]-3-nitrobenzoate
• PubChem CID: 118338322
• Molecular Formula: C27H36N6O4
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.28
• IUPAC Name: methyl 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[3-(dimethylamino)propyl-methylamino]-3-nitrobenzoate
• SMILES: COC(=O)c1c(N(C)CCCN(C)C)cc(-c2ccc3c(c2)ncn3C2CCCCC2)c([N+](=O)[O-])c1N
• InChI: InChI=1S/C27H36N6O4/c1-30(2)13-8-14-31(3)23-16-20(26(33(35)36)25(28)24(23)27(34)37-4)18-11-12-22-21(15-18)29-17-32(22)19-9-6-5-7-10-19/h11-12,15-17,19H,5-10,13-14,28H2,1-4H3
• InChIKey: SSCXGQYMHHMYMG-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 119.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[3-(dimethylamino)propyl-methylamino]-3-nitrobenzoate?

The IUPAC name of methyl 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[3-(dimethylamino)propyl-methylamino]-3-nitrobenzoate (CID 118338322) is methyl 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[3-(dimethylamino)propyl-methylamino]-3-nitrobenzoate.

What is the SMILES notation for methyl 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[3-(dimethylamino)propyl-methylamino]-3-nitrobenzoate?

The canonical SMILES for methyl 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[3-(dimethylamino)propyl-methylamino]-3-nitrobenzoate is COC(=O)c1c(N(C)CCCN(C)C)cc(-c2ccc3c(c2)ncn3C2CCCCC2)c([N+](=O)[O-])c1N.

What is the InChIKey of methyl 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[3-(dimethylamino)propyl-methylamino]-3-nitrobenzoate?

The InChIKey is SSCXGQYMHHMYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O4/c1-30(2)13-8-14-31(3)23-16-20(26(33(35)36)25(28)24(23)27(34)37-4)18-11-12-22-21(15-18)29-17-32(22)19-9-6-5-7-10-19/h11-12,15-17,19H,5-10,13-14,28H2,1-4H3.

What are the key properties of methyl 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[3-(dimethylamino)propyl-methylamino]-3-nitrobenzoate?

methyl 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[3-(dimethylamino)propyl-methylamino]-3-nitrobenzoate has a molecular weight of 508.62 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-amino-4-(1-cyclohexylbenzimidazol-5-yl)-6-[3-(dimethylamino)propyl-methylamino]-3-nitrobenzoate is sourced from PubChem (CID 118338322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).