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

C24H22N4O4 — CID 4510251

IUPACN-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1)c1ccccc1
InChIInChI=1S/C24H22N4O4/c29-23(17-6-2-1-3-7-17)25-19-9-11-20(12-10-19)26-24(30)18-8-13-21(22(16-18)28(31)32)27-14-4-5-15-27/h1-3,6-13,16H,4-5,14-15H2,(H,25,29)(H,26,30)
InChIKeyVQBVOYHIMCHUPD-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.70
Rot. Bonds6

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

N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 4510251) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID4510251
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC NameN-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1)c1ccccc1
InChIInChI=1S/C24H22N4O4/c29-23(17-6-2-1-3-7-17)25-19-9-11-20(12-10-19)26-24(30)18-8-13-21(22(16-18)28(31)32)27-14-4-5-15-27/h1-3,6-13,16H,4-5,14-15H2,(H,25,29)(H,26,30)
InChIKeyVQBVOYHIMCHUPD-UHFFFAOYSA-N
XLogP4.70
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.70
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-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
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
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 23098632
4-morpholin-4-yl-3-nitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 4810767
3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 108727383
S-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]phenyl] N,N-dimethylcarbamothioate
CID 56529802
2-[2-fluoro-4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]phenyl]acetic acid
CID 122110139
2-chloro-4-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]benzoic acid
CID 28673936
3-nitro-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 3431064

Frequently Asked Questions

What is the IUPAC name of N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 4510251) is N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide is O=C(Nc1ccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1)c1ccccc1.
What is the InChIKey of N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is VQBVOYHIMCHUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4/c29-23(17-6-2-1-3-7-17)25-19-9-11-20(12-10-19)26-24(30)18-8-13-21(22(16-18)28(31)32)27-14-4-5-15-27/h1-3,6-13,16H,4-5,14-15H2,(H,25,29)(H,26,30).
What are the key properties of N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 430.46 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 4510251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).