1-[4-(4-chlorophenyl)piperazin-1-yl]octan-1-one

C18H27ClN2O — CID 4105444

IUPAC1-[4-(4-chlorophenyl)piperazin-1-yl]octan-1-one
SMILESCCCCCCCC(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H27ClN2O/c1-2-3-4-5-6-7-18(22)21-14-12-20(13-15-21)17-10-8-16(19)9-11-17/h8-11H,2-7,12-15H2,1H3
InChIKeyYNHCDASZVHDASV-UHFFFAOYSA-N
MW322.88 g/mol
LogP4.35
Rot. Bonds7

About 1-[4-(4-chlorophenyl)piperazin-1-yl]octan-1-one

1-[4-(4-chlorophenyl)piperazin-1-yl]octan-1-one (PubChem CID 4105444) has the molecular formula C18H27ClN2O and a molecular weight of 322.88 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperazin-1-yl]octan-1-one.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)piperazin-1-yl]octan-1-one
PubChem CID4105444
Molecular FormulaC18H27ClN2O
Molecular Weight322.88 g/mol
Exact Mass322.18
IUPAC Name1-[4-(4-chlorophenyl)piperazin-1-yl]octan-1-one
SMILESCCCCCCCC(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H27ClN2O/c1-2-3-4-5-6-7-18(22)21-14-12-20(13-15-21)17-10-8-16(19)9-11-17/h8-11H,2-7,12-15H2,1H3
InChIKeyYNHCDASZVHDASV-UHFFFAOYSA-N
XLogP4.35
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.88
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-[4-(4-chlorophenyl)piperazin-1-yl]-7-oxoheptanoate
CID 57439165
1-[4-(4-fluorophenyl)piperazin-1-yl]octan-1-one
CID 4161880
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1-[4-(4-fluorophenyl)piperazin-1-yl]hexan-1-one
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4-chloro-1-[4-(4-chlorophenyl)piperazin-1-yl]butan-1-one
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CID 4640074
1-[4-(3,5-dichlorophenyl)piperazin-1-yl]pentan-1-one
CID 113080325
3-amino-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 43135355
3-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]benzamide
CID 42767064
2-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]propanamide
CID 3919353
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentan-1-one
CID 17217206
1-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one
CID 90253989

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]octan-1-one?
The IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]octan-1-one (CID 4105444) is 1-[4-(4-chlorophenyl)piperazin-1-yl]octan-1-one.
What is the SMILES notation for 1-[4-(4-chlorophenyl)piperazin-1-yl]octan-1-one?
The canonical SMILES for 1-[4-(4-chlorophenyl)piperazin-1-yl]octan-1-one is CCCCCCCC(=O)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)piperazin-1-yl]octan-1-one?
The InChIKey is YNHCDASZVHDASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O/c1-2-3-4-5-6-7-18(22)21-14-12-20(13-15-21)17-10-8-16(19)9-11-17/h8-11H,2-7,12-15H2,1H3.
What are the key properties of 1-[4-(4-chlorophenyl)piperazin-1-yl]octan-1-one?
1-[4-(4-chlorophenyl)piperazin-1-yl]octan-1-one has a molecular weight of 322.88 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)piperazin-1-yl]octan-1-one is sourced from PubChem (CID 4105444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).