4-chloro-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-nitrobenzamide

C17H15ClN4O3 — CID 18116687

IUPAC4-chloro-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-nitrobenzamide
SMILESCCn1c(CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])nc2ccccc21
InChIInChI=1S/C17H15ClN4O3/c1-2-21-14-6-4-3-5-13(14)20-16(21)10-19-17(23)12-8-7-11(18)9-15(12)22(24)25/h3-9H,2,10H2,1H3,(H,19,23)
InChIKeyBZJQLXGOMXUHQT-UHFFFAOYSA-N
MW358.79 g/mol
LogP3.55
Rot. Bonds5

About 4-chloro-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-nitrobenzamide

4-chloro-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-nitrobenzamide (PubChem CID 18116687) has the molecular formula C17H15ClN4O3 and a molecular weight of 358.79 g/mol. Its IUPAC name is 4-chloro-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-nitrobenzamide
PubChem CID18116687
Molecular FormulaC17H15ClN4O3
Molecular Weight358.79 g/mol
Exact Mass358.08
IUPAC Name4-chloro-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-nitrobenzamide
SMILESCCn1c(CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])nc2ccccc21
InChIInChI=1S/C17H15ClN4O3/c1-2-21-14-6-4-3-5-13(14)20-16(21)10-19-17(23)12-8-7-11(18)9-15(12)22(24)25/h3-9H,2,10H2,1H3,(H,19,23)
InChIKeyBZJQLXGOMXUHQT-UHFFFAOYSA-N
XLogP3.55
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 53.55
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'}

Analyze 4-chloro-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-nitrobenzamide (CID 18116687) is 4-chloro-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-nitrobenzamide is CCn1c(CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])nc2ccccc21.
What is the InChIKey of 4-chloro-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-nitrobenzamide?
The InChIKey is BZJQLXGOMXUHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3/c1-2-21-14-6-4-3-5-13(14)20-16(21)10-19-17(23)12-8-7-11(18)9-15(12)22(24)25/h3-9H,2,10H2,1H3,(H,19,23).
What are the key properties of 4-chloro-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-nitrobenzamide?
4-chloro-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-nitrobenzamide has a molecular weight of 358.79 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 18116687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).