4-nitro-N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]benzamide

C20H22N4O4 — CID 11406430

IUPAC4-nitro-N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]benzamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N1CCNCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N4O4/c25-19(16-6-8-17(9-7-16)24(27)28)22-18(14-15-4-2-1-3-5-15)20(26)23-12-10-21-11-13-23/h1-9,18,21H,10-14H2,(H,22,25)/t18-/m0/s1
InChIKeyVSNPUNGBDJKVTF-SFHVURJKSA-N
MW382.42 g/mol
LogP1.37
Rot. Bonds6

About 4-nitro-N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]benzamide

4-nitro-N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]benzamide (PubChem CID 11406430) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-nitro-N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]benzamide
PubChem CID11406430
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name4-nitro-N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]benzamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N1CCNCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N4O4/c25-19(16-6-8-17(9-7-16)24(27)28)22-18(14-15-4-2-1-3-5-15)20(26)23-12-10-21-11-13-23/h1-9,18,21H,10-14H2,(H,22,25)/t18-/m0/s1
InChIKeyVSNPUNGBDJKVTF-SFHVURJKSA-N
XLogP1.37
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 ≤ 51.37
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

N-(1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl)benzamide
CID 119400548
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
N-[1-(3-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 119576791
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid
CID 102317776
4-chloro-N-[1-(3-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide;hydrochloride
CID 119578681
(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid
CID 7039897
4-chloro-N-[1-oxo-1-(1-oxo-1,4-thiazinan-4-yl)-3-phenylpropan-2-yl]benzamide
CID 56571003
[2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 2277367
N-benzhydryl-4-nitrobenzamide
CID 676068
3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one
CID 82511771
N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 119635458

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]benzamide?
The IUPAC name of 4-nitro-N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]benzamide (CID 11406430) is 4-nitro-N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]benzamide.
What is the SMILES notation for 4-nitro-N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]benzamide?
The canonical SMILES for 4-nitro-N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]benzamide is O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCNCC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]benzamide?
The InChIKey is VSNPUNGBDJKVTF-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N4O4/c25-19(16-6-8-17(9-7-16)24(27)28)22-18(14-15-4-2-1-3-5-15)20(26)23-12-10-21-11-13-23/h1-9,18,21H,10-14H2,(H,22,25)/t18-/m0/s1.
What are the key properties of 4-nitro-N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]benzamide?
4-nitro-N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]benzamide has a molecular weight of 382.42 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]benzamide is sourced from PubChem (CID 11406430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).