N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide

C21H16ClN3O4 — CID 3765376

IUPACN-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H16ClN3O4/c1-13-5-6-15(12-19(13)25(28)29)21(27)24-18-9-7-17(8-10-18)23-20(26)14-3-2-4-16(22)11-14/h2-12H,1H3,(H,23,26)(H,24,27)
InChIKeyJIUGLNVFEYXNNB-UHFFFAOYSA-N
MW409.83 g/mol
LogP5.06
Rot. Bonds5

About N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide

N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide (PubChem CID 3765376) has the molecular formula C21H16ClN3O4 and a molecular weight of 409.83 g/mol. Its IUPAC name is N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide
PubChem CID3765376
Molecular FormulaC21H16ClN3O4
Molecular Weight409.83 g/mol
Exact Mass409.08
IUPAC NameN-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H16ClN3O4/c1-13-5-6-15(12-19(13)25(28)29)21(27)24-18-9-7-17(8-10-18)23-20(26)14-3-2-4-16(22)11-14/h2-12H,1H3,(H,23,26)(H,24,27)
InChIKeyJIUGLNVFEYXNNB-UHFFFAOYSA-N
XLogP5.06
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.83
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide 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-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid
CID 3019589
4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3443089
3-chloro-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]benzamide
CID 9174858
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
N-(3,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 779436
N-(4-methyl-3-nitrophenyl)-3-sulfanylbenzamide
CID 107021737
N-(2-chloro-6-methylphenyl)-4-methyl-3-nitrobenzamide
CID 711319
N-(3-iodophenyl)-4-methyl-3-nitrobenzamide
CID 18076816
sodium 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonate
CID 3019588
N-[2-(4-chlorophenyl)benzotriazol-5-yl]-4-methyl-3-nitrobenzamide
CID 1363588
5-chloro-2-[(4-methyl-3-nitrobenzoyl)amino]benzoic acid
CID 45433922

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide (CID 3765376) is N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide?
The InChIKey is JIUGLNVFEYXNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O4/c1-13-5-6-15(12-19(13)25(28)29)21(27)24-18-9-7-17(8-10-18)23-20(26)14-3-2-4-16(22)11-14/h2-12H,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide?
N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide has a molecular weight of 409.83 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 3765376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).