2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone

C15H21ClN2O — CID 12563664

IUPAC2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
SMILESO=C(CCl)N1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C15H21ClN2O/c16-13-15(19)18-11-9-17(10-12-18)8-4-7-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2
InChIKeyYNGGMFCWVPFLPT-UHFFFAOYSA-N
MW280.80 g/mol
LogP2.00
Rot. Bonds5

About 2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone

2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone (PubChem CID 12563664) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is 2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
PubChem CID12563664
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
SMILESO=C(CCl)N1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C15H21ClN2O/c16-13-15(19)18-11-9-17(10-12-18)8-4-7-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2
InChIKeyYNGGMFCWVPFLPT-UHFFFAOYSA-N
XLogP2.00
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
CID 16806065
1-morpholin-4-yl-2-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 47014088
2-chloro-1-[4-(3-phenylpropyl)piperidin-1-yl]ethanone
CID 19961796
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 63393576
N-(4-chlorophenyl)-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110115
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 70779237
1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-phenylbutan-1-one
CID 60539533
1-[4-(2-phenylethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55687164
1-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 111916363
4-methyl-4-(methyldisulfanyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]pentan-1-one
CID 154504160
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone
CID 91837480
1-(4-pentylpiperazin-1-yl)-2-phenylethanone
CID 113075097

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone (CID 12563664) is 2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone is O=C(CCl)N1CCN(CCCc2ccccc2)CC1.
What is the InChIKey of 2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone?
The InChIKey is YNGGMFCWVPFLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O/c16-13-15(19)18-11-9-17(10-12-18)8-4-7-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2.
What are the key properties of 2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone?
2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone has a molecular weight of 280.80 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 12563664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).