1-[3-[[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone

C22H26ClNO2 — CID 25396295

IUPAC1-[3-[[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1cccc(CN2CCC(CO)(Cc3ccccc3Cl)CC2)c1
InChIInChI=1S/C22H26ClNO2/c1-17(26)19-7-4-5-18(13-19)15-24-11-9-22(16-25,10-12-24)14-20-6-2-3-8-21(20)23/h2-8,13,25H,9-12,14-16H2,1H3
InChIKeyJIQBAWHYDGWYAF-UHFFFAOYSA-N
MW371.91 g/mol
LogP4.36
Rot. Bonds6

About 1-[3-[[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone

1-[3-[[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone (PubChem CID 25396295) has the molecular formula C22H26ClNO2 and a molecular weight of 371.91 g/mol. Its IUPAC name is 1-[3-[[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone
PubChem CID25396295
Molecular FormulaC22H26ClNO2
Molecular Weight371.91 g/mol
Exact Mass371.17
IUPAC Name1-[3-[[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1cccc(CN2CCC(CO)(Cc3ccccc3Cl)CC2)c1
InChIInChI=1S/C22H26ClNO2/c1-17(26)19-7-4-5-18(13-19)15-24-11-9-22(16-25,10-12-24)14-20-6-2-3-8-21(20)23/h2-8,13,25H,9-12,14-16H2,1H3
InChIKeyJIQBAWHYDGWYAF-UHFFFAOYSA-N
XLogP4.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(4-Chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 11303835
1-(3-{[4-(Hydroxymethyl)-4-(3-phenylpropyl)-1-piperidinyl]methyl}phenyl)ethanone
CID 16191336
[1-(2-Chlorobenzoyl)-3-(2-methylbenzyl)-3-piperidinyl]methanol
CID 16191953
Methyl 4-{[4-(2-chlorobenzyl)-4-(hydroxymethyl)-1-piperidinyl]methyl}benzoate
CID 16188394
1-(3-{[4-Benzyl-4-(hydroxymethyl)piperidin-1-yl]methyl}phenyl)ethanone
CID 16191416
[1-[2-Chloro-5-(trifluoromethyl)benzoyl]-3-(2-fluorobenzyl)-3-piperidinyl]methanol
CID 45186403
[3-(2-chloro-6-methylphenyl)phenyl]-[(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 125522312
4-[2-(4-Chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 21973231
4-[2-(4-Chlorophenyl)piperidin-1-yl]-1-(4-fluorophenyl)-4-hydroxybutan-1-one
CID 70448901
3-[(3S,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-2-hydroxypiperidin-4-yl]benzamide
CID 151303971
2-Chloro-4-fluoro-3'-piperidinomethyl benzophenone
CID 24724760
(2-chloro-4-fluorophenyl)-[(3R)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 42357483

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone?
The IUPAC name of 1-[3-[[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone (CID 25396295) is 1-[3-[[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone is CC(=O)c1cccc(CN2CCC(CO)(Cc3ccccc3Cl)CC2)c1.
What is the InChIKey of 1-[3-[[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone?
The InChIKey is JIQBAWHYDGWYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO2/c1-17(26)19-7-4-5-18(13-19)15-24-11-9-22(16-25,10-12-24)14-20-6-2-3-8-21(20)23/h2-8,13,25H,9-12,14-16H2,1H3.
What are the key properties of 1-[3-[[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone?
1-[3-[[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone has a molecular weight of 371.91 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 25396295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).