N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide

C18H18N4O4 — CID 26253023

IUPACN-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESNC(=O)c1ccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H18N4O4/c19-17(23)12-3-6-14(7-4-12)20-18(24)13-5-8-15(16(11-13)22(25)26)21-9-1-2-10-21/h3-8,11H,1-2,9-10H2,(H2,19,23)(H,20,24)
InChIKeyWAIUTJMUNXSTJN-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.55
Rot. Bonds5

About N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide

N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 26253023) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID26253023
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC NameN-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESNC(=O)c1ccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H18N4O4/c19-17(23)12-3-6-14(7-4-12)20-18(24)13-5-8-15(16(11-13)22(25)26)21-9-1-2-10-21/h3-8,11H,1-2,9-10H2,(H2,19,23)(H,20,24)
InChIKeyWAIUTJMUNXSTJN-UHFFFAOYSA-N
XLogP2.55
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.55
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'}

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Related Compounds

3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 55527532
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide
CID 3307696
N-(4-ethylsulfonylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 39862343
4-morpholin-4-yl-3-nitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 4810767
S-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]phenyl] N,N-dimethylcarbamothioate
CID 56529802
3-nitro-4-pyrrolidin-1-yl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 38854366
4-(azepan-1-yl)-N-(2-carbamoylphenyl)-3-nitrobenzamide
CID 27687727
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 23098632
dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate
CID 2946986
2-chloro-4-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]benzoic acid
CID 28673936

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 26253023) is N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide is NC(=O)c1ccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is WAIUTJMUNXSTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c19-17(23)12-3-6-14(7-4-12)20-18(24)13-5-8-15(16(11-13)22(25)26)21-9-1-2-10-21/h3-8,11H,1-2,9-10H2,(H2,19,23)(H,20,24).
What are the key properties of N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 354.37 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 26253023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).