1-[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one

C22H22ClNO2 — CID 26399890

IUPAC1-[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)N1CCC(CO)(Cc2ccccc2Cl)CC1
InChIInChI=1S/C22H22ClNO2/c23-20-9-5-4-8-19(20)16-22(17-25)12-14-24(15-13-22)21(26)11-10-18-6-2-1-3-7-18/h1-9,25H,12-17H2
InChIKeyZXUSFILWTPMXLL-UHFFFAOYSA-N
MW367.88 g/mol
LogP3.54
Rot. Bonds3

About 1-[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one

1-[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one (PubChem CID 26399890) has the molecular formula C22H22ClNO2 and a molecular weight of 367.88 g/mol. Its IUPAC name is 1-[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name1-[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one
PubChem CID26399890
Molecular FormulaC22H22ClNO2
Molecular Weight367.88 g/mol
Exact Mass367.13
IUPAC Name1-[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)N1CCC(CO)(Cc2ccccc2Cl)CC1
InChIInChI=1S/C22H22ClNO2/c23-20-9-5-4-8-19(20)16-22(17-25)12-14-24(15-13-22)21(26)11-10-18-6-2-1-3-7-18/h1-9,25H,12-17H2
InChIKeyZXUSFILWTPMXLL-UHFFFAOYSA-N
XLogP3.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 56752488
[1-[(2-chlorophenyl)methyl]cyclopropyl]methanol
CID 66024776
[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 42215969
1-[(3S)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one
CID 42593289
1-[(3R)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one
CID 42593288
[1-benzylsulfonyl-4-[(2-chlorophenyl)methyl]piperidin-4-yl]methanol
CID 25369839
[4-[(2-chlorophenyl)methyl]-1-(3-methylsulfanylpropyl)piperidin-4-yl]methanol
CID 28766387
[4-[(2-chlorophenyl)methyl]-1-(1-methoxypropan-2-yl)piperidin-4-yl]methanol
CID 45173972
1-(3-phenylprop-2-ynoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145426
1-[4-[[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 25454897
[4-[(2-chlorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-4-yl]methanol
CID 56752619
1-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one
CID 42565161

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one?
The IUPAC name of 1-[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one (CID 26399890) is 1-[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one.
What is the SMILES notation for 1-[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one?
The canonical SMILES for 1-[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one is O=C(C#Cc1ccccc1)N1CCC(CO)(Cc2ccccc2Cl)CC1.
What is the InChIKey of 1-[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one?
The InChIKey is ZXUSFILWTPMXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO2/c23-20-9-5-4-8-19(20)16-22(17-25)12-14-24(15-13-22)21(26)11-10-18-6-2-1-3-7-18/h1-9,25H,12-17H2.
What are the key properties of 1-[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one?
1-[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one has a molecular weight of 367.88 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one is sourced from PubChem (CID 26399890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).