N-(2-chloro-4-methylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)-2-nitroanilino]acetamide

C20H18ClN5O4 — CID 133305888

IUPACN-(2-chloro-4-methylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)-2-nitroanilino]acetamide
SMILESCc1ccc(NC(=O)CNc2ccc(C(=O)c3nccn3C)cc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C20H18ClN5O4/c1-12-3-5-15(14(21)9-12)24-18(27)11-23-16-6-4-13(10-17(16)26(29)30)19(28)20-22-7-8-25(20)2/h3-10,23H,11H2,1-2H3,(H,24,27)
InChIKeyPUZANBSBWMYALL-UHFFFAOYSA-N
MW427.85 g/mol
LogP3.57
Rot. Bonds7

About N-(2-chloro-4-methylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)-2-nitroanilino]acetamide

N-(2-chloro-4-methylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)-2-nitroanilino]acetamide (PubChem CID 133305888) has the molecular formula C20H18ClN5O4 and a molecular weight of 427.85 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)-2-nitroanilino]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)-2-nitroanilino]acetamide
PubChem CID133305888
Molecular FormulaC20H18ClN5O4
Molecular Weight427.85 g/mol
Exact Mass427.10
IUPAC NameN-(2-chloro-4-methylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)-2-nitroanilino]acetamide
SMILESCc1ccc(NC(=O)CNc2ccc(C(=O)c3nccn3C)cc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C20H18ClN5O4/c1-12-3-5-15(14(21)9-12)24-18(27)11-23-16-6-4-13(10-17(16)26(29)30)19(28)20-22-7-8-25(20)2/h3-10,23H,11H2,1-2H3,(H,24,27)
InChIKeyPUZANBSBWMYALL-UHFFFAOYSA-N
XLogP3.57
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.85
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(2-chloro-4-methylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)-2-nitroanilino]acetamide 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

N-(2-chloro-4-methylphenyl)-2-(4-methyl-2-nitroanilino)acetamide
CID 133389417
[4-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133308205
[4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133405666
[4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133406211
[4-[(2-cyclopentyl-2-hydroxyethyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133307003
(1-methylimidazol-2-yl)-[4-[(1-methylpyrrolidin-2-yl)methylamino]-3-nitrophenyl]methanone
CID 133305440
[4-[[4-(difluoromethyl)phenyl]methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133474773
[4-[(1-hydroxy-3-methylpentan-2-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 56794957
(1-methylimidazol-2-yl)-[4-[(1-methylpiperidin-3-yl)methylamino]-3-nitrophenyl]methanone
CID 133301921
(1-methylimidazol-2-yl)-[3-nitro-4-[2-(quinolin-2-ylamino)ethylamino]phenyl]methanone
CID 133309783
N-(2-chloro-4-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 23847583
(1-methylimidazol-2-yl)-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-3-nitrophenyl]methanone
CID 133287029

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)-2-nitroanilino]acetamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)-2-nitroanilino]acetamide (CID 133305888) is N-(2-chloro-4-methylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)-2-nitroanilino]acetamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)-2-nitroanilino]acetamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)-2-nitroanilino]acetamide is Cc1ccc(NC(=O)CNc2ccc(C(=O)c3nccn3C)cc2[N+](=O)[O-])c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)-2-nitroanilino]acetamide?
The InChIKey is PUZANBSBWMYALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O4/c1-12-3-5-15(14(21)9-12)24-18(27)11-23-16-6-4-13(10-17(16)26(29)30)19(28)20-22-7-8-25(20)2/h3-10,23H,11H2,1-2H3,(H,24,27).
What are the key properties of N-(2-chloro-4-methylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)-2-nitroanilino]acetamide?
N-(2-chloro-4-methylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)-2-nitroanilino]acetamide has a molecular weight of 427.85 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)-2-nitroanilino]acetamide is sourced from PubChem (CID 133305888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).