6-(4-chlorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]hexan-1-one

C18H26ClNO2 — CID 153068459

IUPAC6-(4-chlorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]hexan-1-one
SMILESO=C(CCCCCc1ccc(Cl)cc1)N1CCCC(CO)C1
InChIInChI=1S/C18H26ClNO2/c19-17-10-8-15(9-11-17)5-2-1-3-7-18(22)20-12-4-6-16(13-20)14-21/h8-11,16,21H,1-7,12-14H2
InChIKeyVKWBBGDLRRKPLZ-UHFFFAOYSA-N
MW323.86 g/mol
LogP3.67
Rot. Bonds7

About 6-(4-chlorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]hexan-1-one

6-(4-chlorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]hexan-1-one (PubChem CID 153068459) has the molecular formula C18H26ClNO2 and a molecular weight of 323.86 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]hexan-1-one
PubChem CID153068459
Molecular FormulaC18H26ClNO2
Molecular Weight323.86 g/mol
Exact Mass323.17
IUPAC Name6-(4-chlorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]hexan-1-one
SMILESO=C(CCCCCc1ccc(Cl)cc1)N1CCCC(CO)C1
InChIInChI=1S/C18H26ClNO2/c19-17-10-8-15(9-11-17)5-2-1-3-7-18(22)20-12-4-6-16(13-20)14-21/h8-11,16,21H,1-7,12-14H2
InChIKeyVKWBBGDLRRKPLZ-UHFFFAOYSA-N
XLogP3.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.86
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-3-aminopiperidin-1-yl]-4-(4-chlorophenyl)butan-1-one;hydrochloride
CID 154895459
5-(4-chlorophenyl)-1-piperidin-1-ylpentan-1-one
CID 56982056
6-amino-1-[3-(hydroxymethyl)piperidin-1-yl]hexan-1-one
CID 43590415
1-[(3R)-3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-5-phenylpentan-1-one
CID 26316227
1-[3-(2-chloroethyl)piperidin-1-yl]-4-phenylbutan-1-one
CID 63396050
5-[3-(hydroxymethyl)piperidin-1-yl]-5-oxopentanoic acid
CID 43590262
4-(4-chlorophenyl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]butan-1-one
CID 72872944
4-(4-chlorophenyl)-1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]butan-1-one
CID 72931314
(3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 9120034
2-chloro-N-[[1-(5-phenylpentanoyl)piperidin-3-yl]methyl]benzamide
CID 45249030
2-chloro-N-[[(3S)-1-(5-phenylpentanoyl)piperidin-3-yl]methyl]benzamide
CID 26402341
2-(2,4-dichlorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43403173

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]hexan-1-one?
The IUPAC name of 6-(4-chlorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]hexan-1-one (CID 153068459) is 6-(4-chlorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]hexan-1-one.
What is the SMILES notation for 6-(4-chlorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]hexan-1-one?
The canonical SMILES for 6-(4-chlorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]hexan-1-one is O=C(CCCCCc1ccc(Cl)cc1)N1CCCC(CO)C1.
What is the InChIKey of 6-(4-chlorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]hexan-1-one?
The InChIKey is VKWBBGDLRRKPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO2/c19-17-10-8-15(9-11-17)5-2-1-3-7-18(22)20-12-4-6-16(13-20)14-21/h8-11,16,21H,1-7,12-14H2.
What are the key properties of 6-(4-chlorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]hexan-1-one?
6-(4-chlorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]hexan-1-one has a molecular weight of 323.86 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]hexan-1-one is sourced from PubChem (CID 153068459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).