3-chloro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide

C21H15ClN4O3 — CID 43890147

IUPAC3-chloro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide
SMILESO=C(NC(c1ccccc1)c1nc2ccc([N+](=O)[O-])cc2[nH]1)c1cccc(Cl)c1
InChIInChI=1S/C21H15ClN4O3/c22-15-8-4-7-14(11-15)21(27)25-19(13-5-2-1-3-6-13)20-23-17-10-9-16(26(28)29)12-18(17)24-20/h1-12,19H,(H,23,24)(H,25,27)
InChIKeyQBUHUHNEMXIIIL-UHFFFAOYSA-N
MW406.83 g/mol
LogP4.64
Rot. Bonds5

About 3-chloro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide

3-chloro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide (PubChem CID 43890147) has the molecular formula C21H15ClN4O3 and a molecular weight of 406.83 g/mol. Its IUPAC name is 3-chloro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide
PubChem CID43890147
Molecular FormulaC21H15ClN4O3
Molecular Weight406.83 g/mol
Exact Mass406.08
IUPAC Name3-chloro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide
SMILESO=C(NC(c1ccccc1)c1nc2ccc([N+](=O)[O-])cc2[nH]1)c1cccc(Cl)c1
InChIInChI=1S/C21H15ClN4O3/c22-15-8-4-7-14(11-15)21(27)25-19(13-5-2-1-3-6-13)20-23-17-10-9-16(26(28)29)12-18(17)24-20/h1-12,19H,(H,23,24)(H,25,27)
InChIKeyQBUHUHNEMXIIIL-UHFFFAOYSA-N
XLogP4.64
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-nitro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide
CID 43890144
3-(dimethylamino)-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide
CID 43890167
2-(2,4-dichlorophenoxy)-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]acetamide
CID 43890127
4-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)-phenylmethyl]benzamide
CID 43889998
N-[1H-benzimidazol-2-yl(phenyl)methyl]-3-methoxybenzamide
CID 43889810
2-chloro-N-[(6-methyl-1H-benzimidazol-2-yl)-phenylmethyl]benzamide
CID 43890007
N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]-2-phenylbutanamide
CID 43890089
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide
CID 2109149
2-nitro-N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]benzamide
CID 43890079
N-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide
CID 43886300
N-[1-(1H-benzimidazol-2-yl)butyl]-3-nitrobenzamide
CID 4300836
(3R)-3-[(3-chlorobenzoyl)amino]-3-(3-nitrophenyl)propanoate
CID 7310726

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide?
The IUPAC name of 3-chloro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide (CID 43890147) is 3-chloro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide.
What is the SMILES notation for 3-chloro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide?
The canonical SMILES for 3-chloro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide is O=C(NC(c1ccccc1)c1nc2ccc([N+](=O)[O-])cc2[nH]1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide?
The InChIKey is QBUHUHNEMXIIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O3/c22-15-8-4-7-14(11-15)21(27)25-19(13-5-2-1-3-6-13)20-23-17-10-9-16(26(28)29)12-18(17)24-20/h1-12,19H,(H,23,24)(H,25,27).
What are the key properties of 3-chloro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide?
3-chloro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide has a molecular weight of 406.83 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide is sourced from PubChem (CID 43890147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).