4-(4-acetyl-2-nitrophenyl)-1-(cyclopentylmethyl)piperazin-2-one

C18H23N3O4 — CID 133390737

IUPAC4-(4-acetyl-2-nitrophenyl)-1-(cyclopentylmethyl)piperazin-2-one
SMILESCC(=O)c1ccc(N2CCN(CC3CCCC3)C(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H23N3O4/c1-13(22)15-6-7-16(17(10-15)21(24)25)19-8-9-20(18(23)12-19)11-14-4-2-3-5-14/h6-7,10,14H,2-5,8-9,11-12H2,1H3
InChIKeySUAYMLBBMBNEMT-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.64
Rot. Bonds5

About 4-(4-acetyl-2-nitrophenyl)-1-(cyclopentylmethyl)piperazin-2-one

4-(4-acetyl-2-nitrophenyl)-1-(cyclopentylmethyl)piperazin-2-one (PubChem CID 133390737) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-(4-acetyl-2-nitrophenyl)-1-(cyclopentylmethyl)piperazin-2-one.

Molecular Properties

Compound Name4-(4-acetyl-2-nitrophenyl)-1-(cyclopentylmethyl)piperazin-2-one
PubChem CID133390737
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name4-(4-acetyl-2-nitrophenyl)-1-(cyclopentylmethyl)piperazin-2-one
SMILESCC(=O)c1ccc(N2CCN(CC3CCCC3)C(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H23N3O4/c1-13(22)15-6-7-16(17(10-15)21(24)25)19-8-9-20(18(23)12-19)11-14-4-2-3-5-14/h6-7,10,14H,2-5,8-9,11-12H2,1H3
InChIKeySUAYMLBBMBNEMT-UHFFFAOYSA-N
XLogP2.64
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.64
H-Bond Donors ≤ 50
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

1-(cyclopentylmethyl)-4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperazin-2-one
CID 133390818
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
[(3S)-1-(4-acetyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide
CID 95622998
1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802
1-[3-nitro-4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]phenyl]ethanone
CID 122139062
1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 26437045
1-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrophenyl]ethanone
CID 79839438
(3aS,7aS)-2-[4-[4-(4-acetylphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98364861
1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 2740758
1-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 36730016
1-(4-acetyl-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507052
2-[4-(4-acetyl-2-nitrophenyl)piperazin-1-ium-1-yl]-N,N-dimethylacetamide
CID 9339893

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-2-nitrophenyl)-1-(cyclopentylmethyl)piperazin-2-one?
The IUPAC name of 4-(4-acetyl-2-nitrophenyl)-1-(cyclopentylmethyl)piperazin-2-one (CID 133390737) is 4-(4-acetyl-2-nitrophenyl)-1-(cyclopentylmethyl)piperazin-2-one.
What is the SMILES notation for 4-(4-acetyl-2-nitrophenyl)-1-(cyclopentylmethyl)piperazin-2-one?
The canonical SMILES for 4-(4-acetyl-2-nitrophenyl)-1-(cyclopentylmethyl)piperazin-2-one is CC(=O)c1ccc(N2CCN(CC3CCCC3)C(=O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-acetyl-2-nitrophenyl)-1-(cyclopentylmethyl)piperazin-2-one?
The InChIKey is SUAYMLBBMBNEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-13(22)15-6-7-16(17(10-15)21(24)25)19-8-9-20(18(23)12-19)11-14-4-2-3-5-14/h6-7,10,14H,2-5,8-9,11-12H2,1H3.
What are the key properties of 4-(4-acetyl-2-nitrophenyl)-1-(cyclopentylmethyl)piperazin-2-one?
4-(4-acetyl-2-nitrophenyl)-1-(cyclopentylmethyl)piperazin-2-one has a molecular weight of 345.40 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-2-nitrophenyl)-1-(cyclopentylmethyl)piperazin-2-one is sourced from PubChem (CID 133390737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).