N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide

C20H21ClN4O4 — CID 9409837

IUPACN-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21ClN4O4/c1-23(13-19(26)22-16-7-3-2-6-15(16)21)20(27)14-8-9-17(18(12-14)25(28)29)24-10-4-5-11-24/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,22,26)
InChIKeyKUJPCKZEWNSDIT-UHFFFAOYSA-N
MW416.87 g/mol
LogP3.56
Rot. Bonds6

About N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 9409837) has the molecular formula C20H21ClN4O4 and a molecular weight of 416.87 g/mol. Its IUPAC name is N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID9409837
Molecular FormulaC20H21ClN4O4
Molecular Weight416.87 g/mol
Exact Mass416.13
IUPAC NameN-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21ClN4O4/c1-23(13-19(26)22-16-7-3-2-6-15(16)21)20(27)14-8-9-17(18(12-14)25(28)29)24-10-4-5-11-24/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,22,26)
InChIKeyKUJPCKZEWNSDIT-UHFFFAOYSA-N
XLogP3.56
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 53.56
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 9160779
4-(4-acetylpiperazin-1-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-nitrobenzamide
CID 55376999
4-(azepan-1-yl)-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitrobenzamide
CID 7494622
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-nitro-N-propyl-4-pyrrolidin-1-ylbenzamide
CID 112789979
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide
CID 4875964
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 24978698
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 27788279
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 111543108
2-methyl-3-[methyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid
CID 119228109
methyl 4-[methyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoate
CID 134033381
4-amino-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 27807402
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 5126115

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 9409837) is N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide is CN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is KUJPCKZEWNSDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4/c1-23(13-19(26)22-16-7-3-2-6-15(16)21)20(27)14-8-9-17(18(12-14)25(28)29)24-10-4-5-11-24/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,22,26).
What are the key properties of N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 416.87 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 9409837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).