(Z)-1-(1-benzylpiperidin-3-yl)-3-(4-chlorophenyl)-3-hydroxyprop-2-en-1-one

C21H22ClNO2 — CID 10736952

IUPAC(Z)-1-(1-benzylpiperidin-3-yl)-3-(4-chlorophenyl)-3-hydroxyprop-2-en-1-one
SMILESO=C(/C=C(\O)c1ccc(Cl)cc1)C1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C21H22ClNO2/c22-19-10-8-17(9-11-19)20(24)13-21(25)18-7-4-12-23(15-18)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,13,18,24H,4,7,12,14-15H2/b20-13-
InChIKeyNEEOJCVMKXJTSZ-MOSHPQCFSA-N
MW355.87 g/mol
LogP4.72
Rot. Bonds5

About (Z)-1-(1-benzylpiperidin-3-yl)-3-(4-chlorophenyl)-3-hydroxyprop-2-en-1-one

(Z)-1-(1-benzylpiperidin-3-yl)-3-(4-chlorophenyl)-3-hydroxyprop-2-en-1-one (PubChem CID 10736952) has the molecular formula C21H22ClNO2 and a molecular weight of 355.87 g/mol. Its IUPAC name is (Z)-1-(1-benzylpiperidin-3-yl)-3-(4-chlorophenyl)-3-hydroxyprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(1-benzylpiperidin-3-yl)-3-(4-chlorophenyl)-3-hydroxyprop-2-en-1-one
PubChem CID10736952
Molecular FormulaC21H22ClNO2
Molecular Weight355.87 g/mol
Exact Mass355.13
IUPAC Name(Z)-1-(1-benzylpiperidin-3-yl)-3-(4-chlorophenyl)-3-hydroxyprop-2-en-1-one
SMILESO=C(/C=C(\O)c1ccc(Cl)cc1)C1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C21H22ClNO2/c22-19-10-8-17(9-11-19)20(24)13-21(25)18-7-4-12-23(15-18)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,13,18,24H,4,7,12,14-15H2/b20-13-
InChIKeyNEEOJCVMKXJTSZ-MOSHPQCFSA-N
XLogP4.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 163326469
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196
[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 43920520
1-benzylpiperidine-3-carbonyl chloride
CID 22006205
(4-chlorophenyl)-[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]methanone
CID 45225429
(4-benzhydrylpiperazin-1-yl)-[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]methanone
CID 92851226
(3S)-N-benzhydryl-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 92851206
(3R)-1-[(3R)-1-benzylpiperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 124778099
(1-benzylpiperidin-3-yl)-piperazin-1-ylmethanone
CID 119915515
(4-benzylpiperazin-1-yl)-[(3R)-1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]methanone
CID 93491661
1-(1-benzylpiperidin-3-yl)-2-methylpropan-1-one
CID 82384810

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(1-benzylpiperidin-3-yl)-3-(4-chlorophenyl)-3-hydroxyprop-2-en-1-one?
The IUPAC name of (Z)-1-(1-benzylpiperidin-3-yl)-3-(4-chlorophenyl)-3-hydroxyprop-2-en-1-one (CID 10736952) is (Z)-1-(1-benzylpiperidin-3-yl)-3-(4-chlorophenyl)-3-hydroxyprop-2-en-1-one.
What is the SMILES notation for (Z)-1-(1-benzylpiperidin-3-yl)-3-(4-chlorophenyl)-3-hydroxyprop-2-en-1-one?
The canonical SMILES for (Z)-1-(1-benzylpiperidin-3-yl)-3-(4-chlorophenyl)-3-hydroxyprop-2-en-1-one is O=C(/C=C(\O)c1ccc(Cl)cc1)C1CCCN(Cc2ccccc2)C1.
What is the InChIKey of (Z)-1-(1-benzylpiperidin-3-yl)-3-(4-chlorophenyl)-3-hydroxyprop-2-en-1-one?
The InChIKey is NEEOJCVMKXJTSZ-MOSHPQCFSA-N. The full InChI is InChI=1S/C21H22ClNO2/c22-19-10-8-17(9-11-19)20(24)13-21(25)18-7-4-12-23(15-18)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,13,18,24H,4,7,12,14-15H2/b20-13-.
What are the key properties of (Z)-1-(1-benzylpiperidin-3-yl)-3-(4-chlorophenyl)-3-hydroxyprop-2-en-1-one?
(Z)-1-(1-benzylpiperidin-3-yl)-3-(4-chlorophenyl)-3-hydroxyprop-2-en-1-one has a molecular weight of 355.87 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(1-benzylpiperidin-3-yl)-3-(4-chlorophenyl)-3-hydroxyprop-2-en-1-one is sourced from PubChem (CID 10736952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).