N-(1H-benzimidazol-2-ylmethyl)-4-imidazol-1-yl-3-nitrobenzamide

C18H14N6O3 — CID 78769778

IUPACN-(1H-benzimidazol-2-ylmethyl)-4-imidazol-1-yl-3-nitrobenzamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14N6O3/c25-18(20-10-17-21-13-3-1-2-4-14(13)22-17)12-5-6-15(16(9-12)24(26)27)23-8-7-19-11-23/h1-9,11H,10H2,(H,20,25)(H,21,22)
InChIKeyXFXAILWVICCEIM-UHFFFAOYSA-N
MW362.35 g/mol
LogP2.59
Rot. Bonds5

About N-(1H-benzimidazol-2-ylmethyl)-4-imidazol-1-yl-3-nitrobenzamide

N-(1H-benzimidazol-2-ylmethyl)-4-imidazol-1-yl-3-nitrobenzamide (PubChem CID 78769778) has the molecular formula C18H14N6O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-4-imidazol-1-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-4-imidazol-1-yl-3-nitrobenzamide
PubChem CID78769778
Molecular FormulaC18H14N6O3
Molecular Weight362.35 g/mol
Exact Mass362.11
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-4-imidazol-1-yl-3-nitrobenzamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14N6O3/c25-18(20-10-17-21-13-3-1-2-4-14(13)22-17)12-5-6-15(16(9-12)24(26)27)23-8-7-19-11-23/h1-9,11H,10H2,(H,20,25)(H,21,22)
InChIKeyXFXAILWVICCEIM-UHFFFAOYSA-N
XLogP2.59
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-chloro-N-[(2-imidazol-1-ylphenyl)methyl]-3-nitrobenzamide
CID 30378175
4-imidazol-1-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 39717442
N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39044091
4-imidazol-1-yl-N-naphthalen-1-yl-3-nitrobenzamide
CID 7996640
4-imidazol-1-yl-3-nitro-N-[[3-(phenoxymethyl)phenyl]methyl]benzamide
CID 52707158
4-imidazol-1-yl-N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-nitrobenzamide
CID 55801435
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-imidazol-1-yl-3-nitrobenzamide;dihydrochloride
CID 120947350
methyl 6-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]hexanoate
CID 78802345
N-(1H-benzimidazol-2-ylmethyl)-4-chloro-2-nitrobenzamide
CID 18105058
N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39473460
N-(1H-benzimidazol-2-ylmethyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 78913198
N-[2-(furan-2-yl)-2-hydroxyethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 78869154

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4-imidazol-1-yl-3-nitrobenzamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4-imidazol-1-yl-3-nitrobenzamide (CID 78769778) is N-(1H-benzimidazol-2-ylmethyl)-4-imidazol-1-yl-3-nitrobenzamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-4-imidazol-1-yl-3-nitrobenzamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-4-imidazol-1-yl-3-nitrobenzamide is O=C(NCc1nc2ccccc2[nH]1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-4-imidazol-1-yl-3-nitrobenzamide?
The InChIKey is XFXAILWVICCEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O3/c25-18(20-10-17-21-13-3-1-2-4-14(13)22-17)12-5-6-15(16(9-12)24(26)27)23-8-7-19-11-23/h1-9,11H,10H2,(H,20,25)(H,21,22).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-4-imidazol-1-yl-3-nitrobenzamide?
N-(1H-benzimidazol-2-ylmethyl)-4-imidazol-1-yl-3-nitrobenzamide has a molecular weight of 362.35 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-4-imidazol-1-yl-3-nitrobenzamide is sourced from PubChem (CID 78769778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).