1-benzyl-N-(4-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide

C19H21N3O3 — CID 60586090

IUPAC1-benzyl-N-(4-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)C2CCCN2Cc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O3/c1-14-9-10-16(12-18(14)22(24)25)20-19(23)17-8-5-11-21(17)13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17H,5,8,11,13H2,1H3,(H,20,23)
InChIKeyXBQQFZVHZKDYTI-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.51
Rot. Bonds5

About 1-benzyl-N-(4-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide

1-benzyl-N-(4-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide (PubChem CID 60586090) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-benzyl-N-(4-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(4-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide
PubChem CID60586090
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name1-benzyl-N-(4-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)C2CCCN2Cc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O3/c1-14-9-10-16(12-18(14)22(24)25)20-19(23)17-8-5-11-21(17)13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17H,5,8,11,13H2,1H3,(H,20,23)
InChIKeyXBQQFZVHZKDYTI-UHFFFAOYSA-N
XLogP3.51
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.51
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 1-benzyl-N-(4-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide 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

3-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]benzoic acid
CID 97337283
(2S)-1-benzyl-N-[2-methyl-4-(propanoylamino)phenyl]pyrrolidine-2-carboxamide
CID 131942321
1-benzyl-N-[4-(diethylamino)phenyl]pyrrolidine-2-carboxamide
CID 60563181
N-(3-amino-4-methoxyphenyl)-1-benzylpyrrolidine-2-carboxamide;dihydrochloride
CID 119420472
(2R)-1-benzyl-N-(4-hydroxy-2-methylphenyl)pyrrolidine-2-carboxamide
CID 129392844
(2S)-1-benzyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 39855223
(2S)-N-(2-benzoyl-4-nitrophenyl)-1-benzylpyrrolidine-2-carboxamide
CID 11091271
3-[3-[(1-benzylpiperidine-2-carbonyl)amino]phenyl]propanoic acid
CID 120613936
(2R)-1-benzyl-N-(2-hydroxyphenyl)pyrrolidine-2-carboxamide
CID 51861391
N-(4-methyl-3-nitrophenyl)-2-(2-methylpiperidin-1-yl)acetamide
CID 46801133
ethyl N-[(1-benzylpyrrolidine-2-carbonyl)amino]carbamate
CID 60579128
1-ethylsulfonyl-N-(4-methyl-3-nitrophenyl)piperidine-4-carboxamide
CID 18200116

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(4-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-benzyl-N-(4-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide (CID 60586090) is 1-benzyl-N-(4-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-benzyl-N-(4-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-benzyl-N-(4-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide is Cc1ccc(NC(=O)C2CCCN2Cc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 1-benzyl-N-(4-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide?
The InChIKey is XBQQFZVHZKDYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-14-9-10-16(12-18(14)22(24)25)20-19(23)17-8-5-11-21(17)13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17H,5,8,11,13H2,1H3,(H,20,23).
What are the key properties of 1-benzyl-N-(4-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide?
1-benzyl-N-(4-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide has a molecular weight of 339.40 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(4-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 60586090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).