(2-chlorophenyl)-[2-[2-(diethylaminomethyl)imidazol-1-yl]-5-nitrophenyl]methanone

C21H21ClN4O3 — CID 4514

💊View drug profile → nizofenone
IUPAC(2-chlorophenyl)-[2-[2-(diethylaminomethyl)imidazol-1-yl]-5-nitrophenyl]methanone
SMILESCCN(CC)Cc1nccn1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C21H21ClN4O3/c1-3-24(4-2)14-20-23-11-12-25(20)19-10-9-15(26(28)29)13-17(19)21(27)16-7-5-6-8-18(16)22/h5-13H,3-4,14H2,1-2H3
InChIKeyWZGBZLHGOVJDET-UHFFFAOYSA-N
MW412.88 g/mol
LogP4.51
Rot. Bonds8

About (2-chlorophenyl)-[2-[2-(diethylaminomethyl)imidazol-1-yl]-5-nitrophenyl]methanone

(2-chlorophenyl)-[2-[2-(diethylaminomethyl)imidazol-1-yl]-5-nitrophenyl]methanone (PubChem CID 4514) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is (2-chlorophenyl)-[2-[2-(diethylaminomethyl)imidazol-1-yl]-5-nitrophenyl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[2-[2-(diethylaminomethyl)imidazol-1-yl]-5-nitrophenyl]methanone
PubChem CID4514
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name(2-chlorophenyl)-[2-[2-(diethylaminomethyl)imidazol-1-yl]-5-nitrophenyl]methanone
SMILESCCN(CC)Cc1nccn1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C21H21ClN4O3/c1-3-24(4-2)14-20-23-11-12-25(20)19-10-9-15(26(28)29)13-17(19)21(27)16-7-5-6-8-18(16)22/h5-13H,3-4,14H2,1-2H3
InChIKeyWZGBZLHGOVJDET-UHFFFAOYSA-N
XLogP4.51
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 54.51
H-Bond Donors ≤ 50
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-chlorophenyl)-[2-[2-(diethylaminomethyl)imidazol-1-yl]-5-nitrophenyl]methanone 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

Methanone, (2-chlorophenyl)(2-(2-((diethylamino)methyl)-1H-imidazol-1-yl)-5-nitrophenyl)-, (2E)-2-butenedioate (1:1)
CID 5282422
(E)-1-(2-chlorophenyl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 44516753
1-(4-Chlorophenyl)-2-[4-(2-methylanilino)-5-nitroimidazol-1-yl]ethanone
CID 44582078
1-(4-Chlorophenyl)-2-[2-methyl-4-(2-methylanilino)-5-nitroimidazol-1-yl]ethanone
CID 44582079
[5-Chloro-2-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-(2-chlorophenyl)methanone
CID 13186916
[5-chloro-2-(1H-imidazol-1-yl)phenyl](phenyl)methanone
CID 14357877
2',5-Dichloro-2-(imidazol-1-yl)benzophenone
CID 14357878
[2-(2-Bromoimidazol-1-yl)-5-chlorophenyl]-phenylmethanone
CID 172434138
(5-Chloro-2-nitrophenyl)-(1-methylimidazol-2-yl)methanone
CID 12212471
7-Chloro-3-[4-(2-methyl-5-nitroimidazol-1-yl)butyl]quinazolin-4-one
CID 122191334
7-Chloro-3-[5-(2-methyl-5-nitroimidazol-1-yl)pentyl]quinazolin-4-one
CID 122191335
7-Chloro-3-[6-(2-methyl-5-nitroimidazol-1-yl)hexyl]quinazolin-4-one
CID 122191336

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[2-[2-(diethylaminomethyl)imidazol-1-yl]-5-nitrophenyl]methanone?
The IUPAC name of (2-chlorophenyl)-[2-[2-(diethylaminomethyl)imidazol-1-yl]-5-nitrophenyl]methanone (CID 4514) is (2-chlorophenyl)-[2-[2-(diethylaminomethyl)imidazol-1-yl]-5-nitrophenyl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[2-[2-(diethylaminomethyl)imidazol-1-yl]-5-nitrophenyl]methanone?
The canonical SMILES for (2-chlorophenyl)-[2-[2-(diethylaminomethyl)imidazol-1-yl]-5-nitrophenyl]methanone is CCN(CC)Cc1nccn1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)-[2-[2-(diethylaminomethyl)imidazol-1-yl]-5-nitrophenyl]methanone?
The InChIKey is WZGBZLHGOVJDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-3-24(4-2)14-20-23-11-12-25(20)19-10-9-15(26(28)29)13-17(19)21(27)16-7-5-6-8-18(16)22/h5-13H,3-4,14H2,1-2H3.
What are the key properties of (2-chlorophenyl)-[2-[2-(diethylaminomethyl)imidazol-1-yl]-5-nitrophenyl]methanone?
(2-chlorophenyl)-[2-[2-(diethylaminomethyl)imidazol-1-yl]-5-nitrophenyl]methanone has a molecular weight of 412.88 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[2-[2-(diethylaminomethyl)imidazol-1-yl]-5-nitrophenyl]methanone is sourced from PubChem (CID 4514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).