2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide

C26H25ClN4O4 — CID 55544142

IUPAC2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
SMILESCc1ccc(NC(=O)C(c2ccccc2)N2CCN(C(=O)c3cccc(Cl)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H25ClN4O4/c1-18-10-11-22(23(16-18)31(34)35)28-25(32)24(19-6-3-2-4-7-19)29-12-14-30(15-13-29)26(33)20-8-5-9-21(27)17-20/h2-11,16-17,24H,12-15H2,1H3,(H,28,32)
InChIKeyHGRZCGCECSWILW-UHFFFAOYSA-N
MW492.96 g/mol
LogP4.69
Rot. Bonds6

About 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide

2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide (PubChem CID 55544142) has the molecular formula C26H25ClN4O4 and a molecular weight of 492.96 g/mol. Its IUPAC name is 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
PubChem CID55544142
Molecular FormulaC26H25ClN4O4
Molecular Weight492.96 g/mol
Exact Mass492.16
IUPAC Name2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
SMILESCc1ccc(NC(=O)C(c2ccccc2)N2CCN(C(=O)c3cccc(Cl)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H25ClN4O4/c1-18-10-11-22(23(16-18)31(34)35)28-25(32)24(19-6-3-2-4-7-19)29-12-14-30(15-13-29)26(33)20-8-5-9-21(27)17-20/h2-11,16-17,24H,12-15H2,1H3,(H,28,32)
InChIKeyHGRZCGCECSWILW-UHFFFAOYSA-N
XLogP4.69
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 54.69
H-Bond Donors ≤ 51
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

2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 46800952
(2S)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 27158920
(2S)-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 92863490
N-(3-acetylphenyl)-2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-phenylacetamide
CID 55841686
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 33135870
methyl 2-(4-chlorophenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]acetate
CID 46604586
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-nitrobenzoate
CID 18229162
N-(4-methylphenyl)-2-phenyl-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]acetamide
CID 17459059
[4-[(4-methyl-2-nitroanilino)methyl]piperidin-1-yl]-phenylmethanone
CID 133340616
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(2,4-dichlorophenyl)acetate
CID 5008262
2-[4-(3-chlorobenzoyl)piperazin-1-yl]propanoic acid
CID 62317082
2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(2,4-difluorophenyl)propanamide
CID 55544240

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide?
The IUPAC name of 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide (CID 55544142) is 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide.
What is the SMILES notation for 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide?
The canonical SMILES for 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide is Cc1ccc(NC(=O)C(c2ccccc2)N2CCN(C(=O)c3cccc(Cl)c3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide?
The InChIKey is HGRZCGCECSWILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O4/c1-18-10-11-22(23(16-18)31(34)35)28-25(32)24(19-6-3-2-4-7-19)29-12-14-30(15-13-29)26(33)20-8-5-9-21(27)17-20/h2-11,16-17,24H,12-15H2,1H3,(H,28,32).
What are the key properties of 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide?
2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide has a molecular weight of 492.96 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide is sourced from PubChem (CID 55544142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).