3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide

C24H23N5O4 — CID 55527532

IUPAC3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccccc1)Nc1ccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H23N5O4/c30-23(17-8-13-21(22(16-17)29(32)33)28-14-4-5-15-28)25-19-9-11-20(12-10-19)27-24(31)26-18-6-2-1-3-7-18/h1-3,6-13,16H,4-5,14-15H2,(H,25,30)(H2,26,27,31)
InChIKeyUQHKKLITPXGHPZ-UHFFFAOYSA-N
MW445.48 g/mol
LogP5.09
Rot. Bonds6

About 3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide

3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide (PubChem CID 55527532) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is 3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide
PubChem CID55527532
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Name3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccccc1)Nc1ccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H23N5O4/c30-23(17-8-13-21(22(16-17)29(32)33)28-14-4-5-15-28)25-19-9-11-20(12-10-19)27-24(31)26-18-6-2-1-3-7-18/h1-3,6-13,16H,4-5,14-15H2,(H,25,30)(H2,26,27,31)
InChIKeyUQHKKLITPXGHPZ-UHFFFAOYSA-N
XLogP5.09
TPSA116.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 55.09
H-Bond Donors ≤ 53
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-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
3-nitro-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide
CID 60513340
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-chloro-4-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]benzoic acid
CID 28673936
2-[2-fluoro-4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]phenyl]acetic acid
CID 122110139

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide (CID 55527532) is 3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide is O=C(Nc1ccccc1)Nc1ccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is UQHKKLITPXGHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c30-23(17-8-13-21(22(16-17)29(32)33)28-14-4-5-15-28)25-19-9-11-20(12-10-19)27-24(31)26-18-6-2-1-3-7-18/h1-3,6-13,16H,4-5,14-15H2,(H,25,30)(H2,26,27,31).
What are the key properties of 3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide?
3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 445.48 g/mol, XLogP of 5.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 55527532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).