1-(3-amino-3-oxopropyl)-N-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)amino]benzimidazole-5-carboxamide

C25H28N6O5 — CID 10228329

IUPAC1-(3-amino-3-oxopropyl)-N-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)amino]benzimidazole-5-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccc([N+](=O)[O-])cc1)n2CCC(N)=O)C1CCCCC1
InChIInChI=1S/C25H28N6O5/c1-29(18-5-3-2-4-6-18)24(34)17-9-12-21-20(15-17)27-25(30(21)14-13-22(26)32)28-23(33)16-7-10-19(11-8-16)31(35)36/h7-12,15,18H,2-6,13-14H2,1H3,(H2,26,32)(H,27,28,33)
InChIKeyBADPLEONPHCMDZ-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.48
Rot. Bonds8

About 1-(3-amino-3-oxopropyl)-N-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)amino]benzimidazole-5-carboxamide

1-(3-amino-3-oxopropyl)-N-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)amino]benzimidazole-5-carboxamide (PubChem CID 10228329) has the molecular formula C25H28N6O5 and a molecular weight of 492.54 g/mol. Its IUPAC name is 1-(3-amino-3-oxopropyl)-N-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-amino-3-oxopropyl)-N-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)amino]benzimidazole-5-carboxamide
PubChem CID10228329
Molecular FormulaC25H28N6O5
Molecular Weight492.54 g/mol
Exact Mass492.21
IUPAC Name1-(3-amino-3-oxopropyl)-N-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)amino]benzimidazole-5-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccc([N+](=O)[O-])cc1)n2CCC(N)=O)C1CCCCC1
InChIInChI=1S/C25H28N6O5/c1-29(18-5-3-2-4-6-18)24(34)17-9-12-21-20(15-17)27-25(30(21)14-13-22(26)32)28-23(33)16-7-10-19(11-8-16)31(35)36/h7-12,15,18H,2-6,13-14H2,1H3,(H2,26,32)(H,27,28,33)
InChIKeyBADPLEONPHCMDZ-UHFFFAOYSA-N
XLogP3.48
TPSA153.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-oxopropyl)-N-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)amino]benzimidazole-5-carboxamide?
The IUPAC name of 1-(3-amino-3-oxopropyl)-N-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)amino]benzimidazole-5-carboxamide (CID 10228329) is 1-(3-amino-3-oxopropyl)-N-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)amino]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-(3-amino-3-oxopropyl)-N-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)amino]benzimidazole-5-carboxamide?
The canonical SMILES for 1-(3-amino-3-oxopropyl)-N-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)amino]benzimidazole-5-carboxamide is CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccc([N+](=O)[O-])cc1)n2CCC(N)=O)C1CCCCC1.
What is the InChIKey of 1-(3-amino-3-oxopropyl)-N-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)amino]benzimidazole-5-carboxamide?
The InChIKey is BADPLEONPHCMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O5/c1-29(18-5-3-2-4-6-18)24(34)17-9-12-21-20(15-17)27-25(30(21)14-13-22(26)32)28-23(33)16-7-10-19(11-8-16)31(35)36/h7-12,15,18H,2-6,13-14H2,1H3,(H2,26,32)(H,27,28,33).
What are the key properties of 1-(3-amino-3-oxopropyl)-N-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)amino]benzimidazole-5-carboxamide?
1-(3-amino-3-oxopropyl)-N-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)amino]benzimidazole-5-carboxamide has a molecular weight of 492.54 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-oxopropyl)-N-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 10228329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).