(2S)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide

C24H25N5O3 — CID 27158920

IUPAC(2S)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
SMILESCc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H25N5O3/c1-18-10-11-20(21(17-18)29(31)32)26-24(30)23(19-7-3-2-4-8-19)28-15-13-27(14-16-28)22-9-5-6-12-25-22/h2-12,17,23H,13-16H2,1H3,(H,26,30)/t23-/m0/s1
InChIKeyNIXRPVWPLSWPSD-QHCPKHFHSA-N
MW431.50 g/mol
LogP3.80
Rot. Bonds6

About (2S)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide

(2S)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide (PubChem CID 27158920) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is (2S)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide.

Molecular Properties

Compound Name(2S)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
PubChem CID27158920
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name(2S)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
SMILESCc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H25N5O3/c1-18-10-11-20(21(17-18)29(31)32)26-24(30)23(19-7-3-2-4-8-19)28-15-13-27(14-16-28)22-9-5-6-12-25-22/h2-12,17,23H,13-16H2,1H3,(H,26,30)/t23-/m0/s1
InChIKeyNIXRPVWPLSWPSD-QHCPKHFHSA-N
XLogP3.80
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 46800952
2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 55544142
(2S)-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 92863490
N-(3-methoxyphenyl)-2-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 4880356
(2R)-N-(2-methoxy-5-methylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 9446137
2-(4-methyl-2-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 24680632
N-(2-methoxy-5-methylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 17447434
N-(2,5-dimethylphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-phenylacetamide
CID 42912002
N-(4-methoxy-2-nitrophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 4818554
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602746
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-chloropyridine-3-carboxylate
CID 41065665
(2S)-N-(2-methoxy-5-methylphenyl)-2-phenyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 31910794

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide?
The IUPAC name of (2S)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide (CID 27158920) is (2S)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide.
What is the SMILES notation for (2S)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide?
The canonical SMILES for (2S)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide is Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide?
The InChIKey is NIXRPVWPLSWPSD-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-18-10-11-20(21(17-18)29(31)32)26-24(30)23(19-7-3-2-4-8-19)28-15-13-27(14-16-28)22-9-5-6-12-25-22/h2-12,17,23H,13-16H2,1H3,(H,26,30)/t23-/m0/s1.
What are the key properties of (2S)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide?
(2S)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide has a molecular weight of 431.50 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide is sourced from PubChem (CID 27158920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).