2-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide

C16H14ClN3O6 — CID 4633764

IUPAC2-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide
SMILESCOc1ccc(CCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2Cl)cc1
InChIInChI=1S/C16H14ClN3O6/c1-26-12-4-2-10(3-5-12)6-7-18-16(21)13-8-11(19(22)23)9-14(15(13)17)20(24)25/h2-5,8-9H,6-7H2,1H3,(H,18,21)
InChIKeyZFDVZUCXTVKYSB-UHFFFAOYSA-N
MW379.76 g/mol
LogP3.14
Rot. Bonds7

About 2-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide

2-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide (PubChem CID 4633764) has the molecular formula C16H14ClN3O6 and a molecular weight of 379.76 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide
PubChem CID4633764
Molecular FormulaC16H14ClN3O6
Molecular Weight379.76 g/mol
Exact Mass379.06
IUPAC Name2-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide
SMILESCOc1ccc(CCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2Cl)cc1
InChIInChI=1S/C16H14ClN3O6/c1-26-12-4-2-10(3-5-12)6-7-18-16(21)13-8-11(19(22)23)9-14(15(13)17)20(24)25/h2-5,8-9H,6-7H2,1H3,(H,18,21)
InChIKeyZFDVZUCXTVKYSB-UHFFFAOYSA-N
XLogP3.14
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.76
LogP ≤ 53.14
H-Bond Donors ≤ 51
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'}

Analyze 2-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide with MolForge

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

Launch Full Analysis

Related Compounds

2-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide;ethane
CID 143639792
4-ethoxy-5-methoxy-N-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 26644252
2-chloro-N-(4-hydroxybutyl)-3,5-dinitrobenzamide
CID 86048453
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-nitrobenzamide
CID 47845610
2-amino-N-[2-(4-chlorophenyl)ethyl]-5-methoxybenzamide
CID 61117267
5-chloro-2-fluoro-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 26586018
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2095952
5-[(4-chloro-2-nitrophenoxy)methyl]-N-[2-(4-methoxyphenyl)ethyl]furan-2-carboxamide
CID 1269671
N-[2-(4-fluorophenyl)ethyl]-2-methoxy-5-nitrobenzamide
CID 9210501
N-[2-(4-methoxyphenyl)ethyl]-5-nitro-1H-indole-2-carboxamide
CID 127051943
4-chloro-2-fluoro-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 26024473
N-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline
CID 9281277

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide?
The IUPAC name of 2-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide (CID 4633764) is 2-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide is COc1ccc(CCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2Cl)cc1.
What is the InChIKey of 2-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide?
The InChIKey is ZFDVZUCXTVKYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O6/c1-26-12-4-2-10(3-5-12)6-7-18-16(21)13-8-11(19(22)23)9-14(15(13)17)20(24)25/h2-5,8-9H,6-7H2,1H3,(H,18,21).
What are the key properties of 2-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide?
2-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide has a molecular weight of 379.76 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 4633764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).