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

C23H19ClN4O3 — CID 42933537

IUPAC4-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-2-nitrobenzamide
SMILESCn1c(CC(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c2ccccc2)nc2ccccc21
InChIInChI=1S/C23H19ClN4O3/c1-27-20-10-6-5-9-18(20)25-22(27)14-19(15-7-3-2-4-8-15)26-23(29)17-12-11-16(24)13-21(17)28(30)31/h2-13,19H,14H2,1H3,(H,26,29)
InChIKeyHAGSGRGYGJZHOF-UHFFFAOYSA-N
MW434.88 g/mol
LogP4.85
Rot. Bonds6

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

4-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-2-nitrobenzamide (PubChem CID 42933537) has the molecular formula C23H19ClN4O3 and a molecular weight of 434.88 g/mol. Its IUPAC name is 4-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-2-nitrobenzamide
PubChem CID42933537
Molecular FormulaC23H19ClN4O3
Molecular Weight434.88 g/mol
Exact Mass434.11
IUPAC Name4-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-2-nitrobenzamide
SMILESCn1c(CC(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c2ccccc2)nc2ccccc21
InChIInChI=1S/C23H19ClN4O3/c1-27-20-10-6-5-9-18(20)25-22(27)14-19(15-7-3-2-4-8-15)26-23(29)17-12-11-16(24)13-21(17)28(30)31/h2-13,19H,14H2,1H3,(H,26,29)
InChIKeyHAGSGRGYGJZHOF-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

2-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-nitrobenzamide
CID 42933542
4-methyl-N-[(1R)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-3-nitrobenzamide
CID 25388420
N-[(1S)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-methylsulfonyl-3-nitrobenzamide
CID 41171401
4-chloro-N-(2-hydroxy-1-phenylethyl)-2-nitrobenzamide
CID 110931048
3,5-dimethyl-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]benzamide
CID 42933546
4-chloro-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-nitrobenzamide
CID 18116687
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-methylbenzimidazol-2-yl)methyl]-4-nitrobenzamide
CID 78810406
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
4-chloro-2-nitro-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 1122066
N-butan-2-yl-4-chloro-2-nitrobenzamide
CID 4080070

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-2-nitrobenzamide (CID 42933537) is 4-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-2-nitrobenzamide is Cn1c(CC(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c2ccccc2)nc2ccccc21.
What is the InChIKey of 4-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-2-nitrobenzamide?
The InChIKey is HAGSGRGYGJZHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3/c1-27-20-10-6-5-9-18(20)25-22(27)14-19(15-7-3-2-4-8-15)26-23(29)17-12-11-16(24)13-21(17)28(30)31/h2-13,19H,14H2,1H3,(H,26,29).
What are the key properties of 4-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-2-nitrobenzamide?
4-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-2-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 4-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-2-nitrobenzamide is sourced from PubChem (CID 42933537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).