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

C22H26ClNO2 — CID 45228793

IUPAC1-[3-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1cccc(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)c1
InChIInChI=1S/C22H26ClNO2/c1-17(26)20-7-2-6-19(11-20)14-24-10-4-9-22(15-24,16-25)13-18-5-3-8-21(23)12-18/h2-3,5-8,11-12,25H,4,9-10,13-16H2,1H3
InChIKeyYBHYWBKVORJYOW-UHFFFAOYSA-N
MW371.91 g/mol
LogP4.36
Rot. Bonds6

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

1-[3-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone (PubChem CID 45228793) has the molecular formula C22H26ClNO2 and a molecular weight of 371.91 g/mol. Its IUPAC name is 1-[3-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone
PubChem CID45228793
Molecular FormulaC22H26ClNO2
Molecular Weight371.91 g/mol
Exact Mass371.17
IUPAC Name1-[3-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1cccc(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)c1
InChIInChI=1S/C22H26ClNO2/c1-17(26)20-7-2-6-19(11-20)14-24-10-4-9-22(15-24,16-25)13-18-5-3-8-21(23)12-18/h2-3,5-8,11-12,25H,4,9-10,13-16H2,1H3
InChIKeyYBHYWBKVORJYOW-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

Analyze 1-[3-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone with MolForge

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Related Compounds

1-[4-[[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 42147098
3-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 122034614
[(3S)-3-[(3-chlorophenyl)methyl]-1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl]methanol
CID 26317970
[(3R)-3-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]methanol
CID 42291689
N-[2-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]quinolin-5-yl]acetamide
CID 45176927
4-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 122034615
[3-[(3-chlorophenyl)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 23723435
1-[3-[[(5S)-9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]phenyl]ethanone
CID 42594463
[(3S)-3-[(3-chlorophenyl)methyl]-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperidin-3-yl]methanol
CID 42302579
(3R)-3-[(3-chlorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid
CID 95502115
[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone
CID 25369962
4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]benzoic acid
CID 97131766

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone?
The IUPAC name of 1-[3-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone (CID 45228793) is 1-[3-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone is CC(=O)c1cccc(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)c1.
What is the InChIKey of 1-[3-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone?
The InChIKey is YBHYWBKVORJYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO2/c1-17(26)20-7-2-6-19(11-20)14-24-10-4-9-22(15-24,16-25)13-18-5-3-8-21(23)12-18/h2-3,5-8,11-12,25H,4,9-10,13-16H2,1H3.
What are the key properties of 1-[3-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone?
1-[3-[[3-[(3-chlorophenyl)methyl]-3-(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-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 45228793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).