1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-1-one

C17H24ClNO — CID 155674278

IUPAC1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)C1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C17H24ClNO/c1-13(2)11-17(20)14-7-9-19(10-8-14)12-15-5-3-4-6-16(15)18/h3-6,13-14H,7-12H2,1-2H3
InChIKeyLNINIVAZUSCCTJ-UHFFFAOYSA-N
MW293.84 g/mol
LogP4.17
Rot. Bonds5

About 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-1-one

1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-1-one (PubChem CID 155674278) has the molecular formula C17H24ClNO and a molecular weight of 293.84 g/mol. Its IUPAC name is 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-1-one
PubChem CID155674278
Molecular FormulaC17H24ClNO
Molecular Weight293.84 g/mol
Exact Mass293.15
IUPAC Name1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)C1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C17H24ClNO/c1-13(2)11-17(20)14-7-9-19(10-8-14)12-15-5-3-4-6-16(15)18/h3-6,13-14H,7-12H2,1-2H3
InChIKeyLNINIVAZUSCCTJ-UHFFFAOYSA-N
XLogP4.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-cyclopropylmethanone
CID 155674268
1-[(2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 3889228
[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25250006
2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]propan-2-ol
CID 172900561
1-[(2-chlorophenyl)methyl]-N-[(2S)-1-methoxypropan-2-yl]piperidine-4-carboxamide
CID 28630305
(4-chlorophenyl)-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone
CID 60561002
[1-[(2-chlorophenyl)methyl]piperidin-4-yl] N-methylcarbamate
CID 91291495
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 24534614
1-[(2R)-2-[5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 125017606
1-[2-[5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 110083144
N-[(E)-[1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropylidene]amino]pyridine-2-carboxamide
CID 155674233
3-chloro-1-[(2-chlorophenyl)methyl]pyrrolidine
CID 63388048

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-1-one (CID 155674278) is 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-1-one is CC(C)CC(=O)C1CCN(Cc2ccccc2Cl)CC1.
What is the InChIKey of 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-1-one?
The InChIKey is LNINIVAZUSCCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO/c1-13(2)11-17(20)14-7-9-19(10-8-14)12-15-5-3-4-6-16(15)18/h3-6,13-14H,7-12H2,1-2H3.
What are the key properties of 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-1-one?
1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-1-one has a molecular weight of 293.84 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-1-one is sourced from PubChem (CID 155674278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).