2-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-nitrobenzamide

C23H19ClN4O3 — CID 42933542

IUPAC2-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-nitrobenzamide
SMILESCn1c(CC(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)nc2ccccc21
InChIInChI=1S/C23H19ClN4O3/c1-27-21-10-6-5-9-19(21)25-22(27)14-20(15-7-3-2-4-8-15)26-23(29)17-12-11-16(28(30)31)13-18(17)24/h2-13,20H,14H2,1H3,(H,26,29)
InChIKeyOVEQJWTVHIXKQO-UHFFFAOYSA-N
MW434.88 g/mol
LogP4.85
Rot. Bonds6

About 2-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-nitrobenzamide

2-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-nitrobenzamide (PubChem CID 42933542) has the molecular formula C23H19ClN4O3 and a molecular weight of 434.88 g/mol. Its IUPAC name is 2-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-nitrobenzamide
PubChem CID42933542
Molecular FormulaC23H19ClN4O3
Molecular Weight434.88 g/mol
Exact Mass434.11
IUPAC Name2-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-nitrobenzamide
SMILESCn1c(CC(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)nc2ccccc21
InChIInChI=1S/C23H19ClN4O3/c1-27-21-10-6-5-9-19(21)25-22(27)14-20(15-7-3-2-4-8-15)26-23(29)17-12-11-16(28(30)31)13-18(17)24/h2-13,20H,14H2,1H3,(H,26,29)
InChIKeyOVEQJWTVHIXKQO-UHFFFAOYSA-N
XLogP4.85
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-2-nitrobenzamide
CID 42933537
2-chloro-N-[(1-methylbenzimidazol-2-yl)methyl]-4-nitrobenzamide
CID 78810406
4-methyl-N-[(1R)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-3-nitrobenzamide
CID 25388420
2-chloro-N-(3-methyl-1-phenylbutyl)-4-nitrobenzamide
CID 43022165
3,5-dimethyl-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]benzamide
CID 42933546
N-[(1S)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-methylsulfonyl-3-nitrobenzamide
CID 41171401
1-methyl-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-6-oxopyridazine-3-carboxamide
CID 42933561
3,4-dimethoxy-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]benzamide
CID 42933551
2-chloro-N-(1,1-diphenylpropan-2-yl)-4-nitrobenzamide
CID 55588452
methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 18104474
2-chloro-N-[(1-methylbenzimidazol-2-yl)methyl]benzamide
CID 17007407
N-[(1R)-1,2-diphenylethyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 32914872

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-nitrobenzamide (CID 42933542) is 2-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-nitrobenzamide is Cn1c(CC(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)nc2ccccc21.
What is the InChIKey of 2-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-nitrobenzamide?
The InChIKey is OVEQJWTVHIXKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3/c1-27-21-10-6-5-9-19(21)25-22(27)14-20(15-7-3-2-4-8-15)26-23(29)17-12-11-16(28(30)31)13-18(17)24/h2-13,20H,14H2,1H3,(H,26,29).
What are the key properties of 2-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-nitrobenzamide?
2-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-nitrobenzamide has a molecular weight of 434.88 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-nitrobenzamide is sourced from PubChem (CID 42933542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).