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

C21H21ClN4O5 — CID 4303769

IUPAC4-chloro-N-cyclopropyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-3-nitrobenzamide
SMILESCc1cccc(NC(=O)CNC(=O)CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C2CC2)c1
InChIInChI=1S/C21H21ClN4O5/c1-13-3-2-4-15(9-13)24-19(27)11-23-20(28)12-25(16-6-7-16)21(29)14-5-8-17(22)18(10-14)26(30)31/h2-5,8-10,16H,6-7,11-12H2,1H3,(H,23,28)(H,24,27)
InChIKeyHCMDHFXONDQNON-UHFFFAOYSA-N
MW444.88 g/mol
LogP2.92
Rot. Bonds8

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

4-chloro-N-cyclopropyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 4303769) has the molecular formula C21H21ClN4O5 and a molecular weight of 444.88 g/mol. Its IUPAC name is 4-chloro-N-cyclopropyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-cyclopropyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID4303769
Molecular FormulaC21H21ClN4O5
Molecular Weight444.88 g/mol
Exact Mass444.12
IUPAC Name4-chloro-N-cyclopropyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-3-nitrobenzamide
SMILESCc1cccc(NC(=O)CNC(=O)CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C2CC2)c1
InChIInChI=1S/C21H21ClN4O5/c1-13-3-2-4-15(9-13)24-19(27)11-23-20(28)12-25(16-6-7-16)21(29)14-5-8-17(22)18(10-14)26(30)31/h2-5,8-10,16H,6-7,11-12H2,1H3,(H,23,28)(H,24,27)
InChIKeyHCMDHFXONDQNON-UHFFFAOYSA-N
XLogP2.92
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-cyclopropyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-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

N-cyclohexyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 4183323
N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexyl-3-nitrobenzamide
CID 3128602
[2-(3-methylanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877296
4-chloro-N-cyclopropyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 42770793
2-[[2-[cyclopropyl-(2-methoxyacetyl)amino]acetyl]amino]-N-(3-methylphenyl)acetamide
CID 3254765
N-cyclohexyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 4276041
4-methyl-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide
CID 24574857
4-chloro-N-cyclopropyl-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 4169930
4-chloro-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-nitrobenzamide
CID 7769709
N-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanamide
CID 84567295
4-chloro-N-[2-(3,4-difluoroanilino)-2-oxoethyl]-3-nitrobenzamide
CID 7930157
N-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanamide
CID 84567778

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-cyclopropyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-cyclopropyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-3-nitrobenzamide (CID 4303769) is 4-chloro-N-cyclopropyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-cyclopropyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-cyclopropyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-3-nitrobenzamide is Cc1cccc(NC(=O)CNC(=O)CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C2CC2)c1.
What is the InChIKey of 4-chloro-N-cyclopropyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is HCMDHFXONDQNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O5/c1-13-3-2-4-15(9-13)24-19(27)11-23-20(28)12-25(16-6-7-16)21(29)14-5-8-17(22)18(10-14)26(30)31/h2-5,8-10,16H,6-7,11-12H2,1H3,(H,23,28)(H,24,27).
What are the key properties of 4-chloro-N-cyclopropyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-3-nitrobenzamide?
4-chloro-N-cyclopropyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 444.88 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-cyclopropyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 4303769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).