4-nitro-N-[2-[6-[(4-nitrobenzoyl)amino]-1H-benzimidazol-2-yl]ethyl]benzamide

C23H18N6O6 — CID 139827225

IUPAC4-nitro-N-[2-[6-[(4-nitrobenzoyl)amino]-1H-benzimidazol-2-yl]ethyl]benzamide
SMILESO=C(NCCc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2[nH]1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H18N6O6/c30-22(14-1-6-17(7-2-14)28(32)33)24-12-11-21-26-19-10-5-16(13-20(19)27-21)25-23(31)15-3-8-18(9-4-15)29(34)35/h1-10,13H,11-12H2,(H,24,30)(H,25,31)(H,26,27)
InChIKeyCIMHZHFWZBHYTB-UHFFFAOYSA-N
MW474.43 g/mol
LogP3.60
Rot. Bonds8

About 4-nitro-N-[2-[6-[(4-nitrobenzoyl)amino]-1H-benzimidazol-2-yl]ethyl]benzamide

4-nitro-N-[2-[6-[(4-nitrobenzoyl)amino]-1H-benzimidazol-2-yl]ethyl]benzamide (PubChem CID 139827225) has the molecular formula C23H18N6O6 and a molecular weight of 474.43 g/mol. Its IUPAC name is 4-nitro-N-[2-[6-[(4-nitrobenzoyl)amino]-1H-benzimidazol-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[2-[6-[(4-nitrobenzoyl)amino]-1H-benzimidazol-2-yl]ethyl]benzamide
PubChem CID139827225
Molecular FormulaC23H18N6O6
Molecular Weight474.43 g/mol
Exact Mass474.13
IUPAC Name4-nitro-N-[2-[6-[(4-nitrobenzoyl)amino]-1H-benzimidazol-2-yl]ethyl]benzamide
SMILESO=C(NCCc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2[nH]1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H18N6O6/c30-22(14-1-6-17(7-2-14)28(32)33)24-12-11-21-26-19-10-5-16(13-20(19)27-21)25-23(31)15-3-8-18(9-4-15)29(34)35/h1-10,13H,11-12H2,(H,24,30)(H,25,31)(H,26,27)
InChIKeyCIMHZHFWZBHYTB-UHFFFAOYSA-N
XLogP3.60
TPSA173.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 53.60
H-Bond Donors ≤ 53
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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Related Compounds

N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzamide
CID 719296
4-nitro-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]benzamide
CID 3113823
4-chloro-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]benzamide
CID 46328956
4-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]benzamide
CID 46328967
4-(aminomethyl)-N-(2-butyl-3H-benzimidazol-5-yl)benzamide
CID 119854404
4-N-(3-nitrophenyl)-1-N-[2-[[4-[(3-nitrophenyl)carbamoyl]benzoyl]amino]ethyl]benzene-1,4-dicarboxamide
CID 22152538
N-[2-(1H-benzimidazol-2-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 21008897
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-nitrobenzamide
CID 3584641
N-(3-methoxypropyl)-4-[(4-nitrobenzoyl)amino]benzamide
CID 17204997
4-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]benzamide
CID 110462612
4-(6-nitro-1H-benzimidazol-2-yl)butanoic acid
CID 1093223
N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 52688566

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[2-[6-[(4-nitrobenzoyl)amino]-1H-benzimidazol-2-yl]ethyl]benzamide?
The IUPAC name of 4-nitro-N-[2-[6-[(4-nitrobenzoyl)amino]-1H-benzimidazol-2-yl]ethyl]benzamide (CID 139827225) is 4-nitro-N-[2-[6-[(4-nitrobenzoyl)amino]-1H-benzimidazol-2-yl]ethyl]benzamide.
What is the SMILES notation for 4-nitro-N-[2-[6-[(4-nitrobenzoyl)amino]-1H-benzimidazol-2-yl]ethyl]benzamide?
The canonical SMILES for 4-nitro-N-[2-[6-[(4-nitrobenzoyl)amino]-1H-benzimidazol-2-yl]ethyl]benzamide is O=C(NCCc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2[nH]1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[2-[6-[(4-nitrobenzoyl)amino]-1H-benzimidazol-2-yl]ethyl]benzamide?
The InChIKey is CIMHZHFWZBHYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O6/c30-22(14-1-6-17(7-2-14)28(32)33)24-12-11-21-26-19-10-5-16(13-20(19)27-21)25-23(31)15-3-8-18(9-4-15)29(34)35/h1-10,13H,11-12H2,(H,24,30)(H,25,31)(H,26,27).
What are the key properties of 4-nitro-N-[2-[6-[(4-nitrobenzoyl)amino]-1H-benzimidazol-2-yl]ethyl]benzamide?
4-nitro-N-[2-[6-[(4-nitrobenzoyl)amino]-1H-benzimidazol-2-yl]ethyl]benzamide has a molecular weight of 474.43 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[2-[6-[(4-nitrobenzoyl)amino]-1H-benzimidazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 139827225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).