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

C16H22ClNO — CID 19961796

IUPAC2-chloro-1-[4-(3-phenylpropyl)piperidin-1-yl]ethanone
SMILESO=C(CCl)N1CCC(CCCc2ccccc2)CC1
InChIInChI=1S/C16H22ClNO/c17-13-16(19)18-11-9-15(10-12-18)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2
InChIKeyUSZWJJFOIJMNPN-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.49
Rot. Bonds5

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

2-chloro-1-[4-(3-phenylpropyl)piperidin-1-yl]ethanone (PubChem CID 19961796) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 2-chloro-1-[4-(3-phenylpropyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(3-phenylpropyl)piperidin-1-yl]ethanone
PubChem CID19961796
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name2-chloro-1-[4-(3-phenylpropyl)piperidin-1-yl]ethanone
SMILESO=C(CCl)N1CCC(CCCc2ccccc2)CC1
InChIInChI=1S/C16H22ClNO/c17-13-16(19)18-11-9-15(10-12-18)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2
InChIKeyUSZWJJFOIJMNPN-UHFFFAOYSA-N
XLogP3.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(3-phenylpropyl)piperidine-1-carboxylic acid
CID 67759674
phenyl-[4-(3-phenylpropyl)piperidin-1-yl]methanone
CID 168948503
6-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]hexan-1-one
CID 70078879
7-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]heptan-1-one
CID 70078088
1-(3-benzylpyrrolidin-1-yl)-2-chloroethanone
CID 166404042
2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 12563664
4-[3-(4-chlorophenyl)propyl]piperidine-1-carboxylic acid
CID 67084616
4-(3-phenylpropyl)-1-[4-[4-(3-phenylpropyl)piperidin-1-yl]butyl]piperidine;dihydrochloride
CID 70096793
1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-chloroethanone
CID 66567053
1-[4-[benzyl(methyl)amino]piperidin-1-yl]-2-chloroethanone
CID 66567050
3-(4-benzylpiperidin-1-yl)-3-oxo-N-(3-phenylpropyl)propanamide
CID 108951179
cyclopropyl-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 86914488

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(3-phenylpropyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(3-phenylpropyl)piperidin-1-yl]ethanone (CID 19961796) is 2-chloro-1-[4-(3-phenylpropyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(3-phenylpropyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(3-phenylpropyl)piperidin-1-yl]ethanone is O=C(CCl)N1CCC(CCCc2ccccc2)CC1.
What is the InChIKey of 2-chloro-1-[4-(3-phenylpropyl)piperidin-1-yl]ethanone?
The InChIKey is USZWJJFOIJMNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c17-13-16(19)18-11-9-15(10-12-18)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2.
What are the key properties of 2-chloro-1-[4-(3-phenylpropyl)piperidin-1-yl]ethanone?
2-chloro-1-[4-(3-phenylpropyl)piperidin-1-yl]ethanone has a molecular weight of 279.81 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(3-phenylpropyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 19961796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).