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

C26H27N5O4 — CID 60513340

IUPAC3-nitro-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide
SMILESCC(NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C26H27N5O4/c1-18(19-9-12-22(13-10-19)29-26(33)28-21-7-3-2-4-8-21)27-25(32)20-11-14-23(24(17-20)31(34)35)30-15-5-6-16-30/h2-4,7-14,17-18H,5-6,15-16H2,1H3,(H,27,32)(H2,28,29,33)
InChIKeyXTMXTDKQLMDNAS-UHFFFAOYSA-N
MW473.53 g/mol
LogP5.33
Rot. Bonds7

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

3-nitro-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide (PubChem CID 60513340) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is 3-nitro-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-nitro-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide
PubChem CID60513340
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Name3-nitro-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide
SMILESCC(NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C26H27N5O4/c1-18(19-9-12-22(13-10-19)29-26(33)28-21-7-3-2-4-8-21)27-25(32)20-11-14-23(24(17-20)31(34)35)30-15-5-6-16-30/h2-4,7-14,17-18H,5-6,15-16H2,1H3,(H,27,32)(H2,28,29,33)
InChIKeyXTMXTDKQLMDNAS-UHFFFAOYSA-N
XLogP5.33
TPSA116.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.33
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'}

Analyze 3-nitro-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-4-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

3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide
CID 46441317
3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 55527532
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 25335791
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7379234
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide
CID 3307696
(2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid
CID 119361821
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378914
3-nitro-4-pyrrolidin-1-yl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 51247607

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-nitro-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide (CID 60513340) is 3-nitro-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-nitro-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-nitro-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide is CC(NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1ccc(NC(=O)Nc2ccccc2)cc1.
What is the InChIKey of 3-nitro-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is XTMXTDKQLMDNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-18(19-9-12-22(13-10-19)29-26(33)28-21-7-3-2-4-8-21)27-25(32)20-11-14-23(24(17-20)31(34)35)30-15-5-6-16-30/h2-4,7-14,17-18H,5-6,15-16H2,1H3,(H,27,32)(H2,28,29,33).
What are the key properties of 3-nitro-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide?
3-nitro-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 473.53 g/mol, XLogP of 5.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 60513340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).