1-[4-[3-(3-nitrophenyl)propyl]piperazin-1-yl]ethanone

C15H21N3O3 — CID 20600738

IUPAC1-[4-[3-(3-nitrophenyl)propyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCCc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H21N3O3/c1-13(19)17-10-8-16(9-11-17)7-3-5-14-4-2-6-15(12-14)18(20)21/h2,4,6,12H,3,5,7-11H2,1H3
InChIKeyFHKLZHPMVCRIDJ-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.69
Rot. Bonds5

About 1-[4-[3-(3-nitrophenyl)propyl]piperazin-1-yl]ethanone

1-[4-[3-(3-nitrophenyl)propyl]piperazin-1-yl]ethanone (PubChem CID 20600738) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[4-[3-(3-nitrophenyl)propyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(3-nitrophenyl)propyl]piperazin-1-yl]ethanone
PubChem CID20600738
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-[4-[3-(3-nitrophenyl)propyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCCc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H21N3O3/c1-13(19)17-10-8-16(9-11-17)7-3-5-14-4-2-6-15(12-14)18(20)21/h2,4,6,12H,3,5,7-11H2,1H3
InChIKeyFHKLZHPMVCRIDJ-UHFFFAOYSA-N
XLogP1.69
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethyl-4-[2-(3-nitrophenyl)ethyl]piperazine
CID 171509282
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone
CID 111487194
1-[4-[3-(3-methoxyphenyl)propyl]piperazin-1-yl]propan-1-one
CID 110358226
8-(3-nitrophenyl)octanoic acid
CID 57120738
tert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate
CID 141284762
1-methyl-4-[4-[(3-nitrophenyl)methyl]piperazine-1-carbonyl]pyridin-2-one
CID 48733231
cyclopentyl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 23854345
1-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylamino]ethanone
CID 62316930
4-acetyl-N-(4-methylphenyl)sulfonyl-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide
CID 43995324
3-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-ol
CID 60500907
N-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(3-nitrophenyl)acetamide
CID 111463003
4-[3-(3-chlorophenyl)propyl]-N,N-dimethylpiperazine-1-carboxamide
CID 110413921

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-nitrophenyl)propyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-(3-nitrophenyl)propyl]piperazin-1-yl]ethanone (CID 20600738) is 1-[4-[3-(3-nitrophenyl)propyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(3-nitrophenyl)propyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-(3-nitrophenyl)propyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CCCc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[4-[3-(3-nitrophenyl)propyl]piperazin-1-yl]ethanone?
The InChIKey is FHKLZHPMVCRIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-13(19)17-10-8-16(9-11-17)7-3-5-14-4-2-6-15(12-14)18(20)21/h2,4,6,12H,3,5,7-11H2,1H3.
What are the key properties of 1-[4-[3-(3-nitrophenyl)propyl]piperazin-1-yl]ethanone?
1-[4-[3-(3-nitrophenyl)propyl]piperazin-1-yl]ethanone has a molecular weight of 291.35 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3-nitrophenyl)propyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 20600738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).