4-chloro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide

C17H16ClN3O4 — CID 2672709

IUPAC4-chloro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H16ClN3O4/c1-11-3-6-13(7-4-11)19-16(22)10-20(2)17(23)12-5-8-14(18)15(9-12)21(24)25/h3-9H,10H2,1-2H3,(H,19,22)
InChIKeyHSEWVYOURPNJRJ-UHFFFAOYSA-N
MW361.79 g/mol
LogP3.27
Rot. Bonds5

About 4-chloro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide

4-chloro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide (PubChem CID 2672709) has the molecular formula C17H16ClN3O4 and a molecular weight of 361.79 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide
PubChem CID2672709
Molecular FormulaC17H16ClN3O4
Molecular Weight361.79 g/mol
Exact Mass361.08
IUPAC Name4-chloro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H16ClN3O4/c1-11-3-6-13(7-4-11)19-16(22)10-20(2)17(23)12-5-8-14(18)15(9-12)21(24)25/h3-9H,10H2,1-2H3,(H,19,22)
InChIKeyHSEWVYOURPNJRJ-UHFFFAOYSA-N
XLogP3.27
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 53.27
H-Bond Donors ≤ 51
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 4-chloro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-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

(4-Chloro-3-nitrophenyl)(4-(2-fluorophenyl)piperazin-1-yl)methanone
CID 1334619
1-(2-Chloro-5-nitrobenzoyl)-4-phenylpiperazine
CID 710808
N-[(1S)-1-benzyl-2-(2-chloro-4-nitro-anilino)-2-oxo-ethyl]-4-(dimethylamino)benzamide
CID 11317290
4-chloro-N-[2-(morpholin-4-yl)ethyl]-3-nitrobenzamide
CID 755229
4-chloro-3-nitro-N-(2-phenylethyl)benzamide
CID 795980
4-chloro-N-(2,5-dichlorophenyl)-3-nitrobenzamide
CID 711259
4-Chloro-3-nitrobenzanilide
CID 96073
3-benzamido-4-chloranyl-~{N}-oxidanyl-benzamide
CID 127047653
N-{1-[(4-chlorophenyl)methylene]-2-morpholin-4-yl-2-oxoethyl}(4-nitrophenyl)ca rboxamide
CID 5440628
N-{4-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-but-2-enyl}-4-nitro-benzamide
CID 11316847
1-(4-Chloro-3-nitrobenzoyl)-1,2,3,4-tetrahydroquinoline
CID 711286
1-(4-Chlorophenyl)-4-(3-nitrobenzoyl)piperazine
CID 844440

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide (CID 2672709) is 4-chloro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide is Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-chloro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is HSEWVYOURPNJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4/c1-11-3-6-13(7-4-11)19-16(22)10-20(2)17(23)12-5-8-14(18)15(9-12)21(24)25/h3-9H,10H2,1-2H3,(H,19,22).
What are the key properties of 4-chloro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide?
4-chloro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 361.79 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 2672709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).