N-[3-(ethylcarbamoyl)phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide

C20H22N4O4 — CID 51150163

IUPACN-[3-(ethylcarbamoyl)phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
SMILESCCNC(=O)c1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)c1
InChIInChI=1S/C20H22N4O4/c1-2-21-19(25)14-6-5-7-15(12-14)22-20(26)17-13-16(24(27)28)8-9-18(17)23-10-3-4-11-23/h5-9,12-13H,2-4,10-11H2,1H3,(H,21,25)(H,22,26)
InChIKeySLLZVYXZEUFDJY-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.20
Rot. Bonds6

About N-[3-(ethylcarbamoyl)phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide

N-[3-(ethylcarbamoyl)phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide (PubChem CID 51150163) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[3-(ethylcarbamoyl)phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[3-(ethylcarbamoyl)phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
PubChem CID51150163
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC NameN-[3-(ethylcarbamoyl)phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
SMILESCCNC(=O)c1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)c1
InChIInChI=1S/C20H22N4O4/c1-2-21-19(25)14-6-5-7-15(12-14)22-20(26)17-13-16(24(27)28)8-9-18(17)23-10-3-4-11-23/h5-9,12-13H,2-4,10-11H2,1H3,(H,21,25)(H,22,26)
InChIKeySLLZVYXZEUFDJY-UHFFFAOYSA-N
XLogP3.20
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-(ethylcarbamoyl)phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide 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

2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide
CID 2948692
N-(3-methylsulfanylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9068210
N-[3-(methylcarbamoyl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 18084314
N-[(2R)-butan-2-yl]-5-[(3-nitrobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 1059138
N-[3-(dimethylcarbamoyl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 55529341
N-naphthalen-2-yl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9068527
5-[(3-nitrobenzoyl)amino]-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide
CID 1063217
5-nitro-2-piperidin-1-yl-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 39190264
N-[3-(ethylcarbamoyl)phenyl]-5-nitro-2-phenoxybenzamide
CID 55757498
N-(4-methyl-3-nitrophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 39753269
N-[3-(tert-butylsulfamoyl)phenyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 43024983
N'-benzoyl-5-nitro-2-pyrrolidin-1-ylbenzohydrazide
CID 9279009

Frequently Asked Questions

What is the IUPAC name of N-[3-(ethylcarbamoyl)phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[3-(ethylcarbamoyl)phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide (CID 51150163) is N-[3-(ethylcarbamoyl)phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[3-(ethylcarbamoyl)phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[3-(ethylcarbamoyl)phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide is CCNC(=O)c1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)c1.
What is the InChIKey of N-[3-(ethylcarbamoyl)phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide?
The InChIKey is SLLZVYXZEUFDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-2-21-19(25)14-6-5-7-15(12-14)22-20(26)17-13-16(24(27)28)8-9-18(17)23-10-3-4-11-23/h5-9,12-13H,2-4,10-11H2,1H3,(H,21,25)(H,22,26).
What are the key properties of N-[3-(ethylcarbamoyl)phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide?
N-[3-(ethylcarbamoyl)phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide has a molecular weight of 382.42 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(ethylcarbamoyl)phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 51150163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).