4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]butan-2-one

C17H25NO — CID 83982730

IUPAC4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]butan-2-one
SMILESCC(=O)CCC1CCCN(Cc2ccc(C)cc2)C1
InChIInChI=1S/C17H25NO/c1-14-5-8-17(9-6-14)13-18-11-3-4-16(12-18)10-7-15(2)19/h5-6,8-9,16H,3-4,7,10-13H2,1-2H3
InChIKeyOIHILIKTUZEGCX-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.58
Rot. Bonds5

About 4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]butan-2-one

4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]butan-2-one (PubChem CID 83982730) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]butan-2-one.

Molecular Properties

Compound Name4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]butan-2-one
PubChem CID83982730
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]butan-2-one
SMILESCC(=O)CCC1CCCN(Cc2ccc(C)cc2)C1
InChIInChI=1S/C17H25NO/c1-14-5-8-17(9-6-14)13-18-11-3-4-16(12-18)10-7-15(2)19/h5-6,8-9,16H,3-4,7,10-13H2,1-2H3
InChIKeyOIHILIKTUZEGCX-UHFFFAOYSA-N
XLogP3.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]butan-2-one
CID 83980859
2-methyl-3-[1-[(4-methylphenyl)methyl]piperidin-3-yl]propanoic acid
CID 83982703
3-[1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]propanoic acid
CID 122101094
1-amino-N-[2-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]ethyl]cyclobutane-1-carboxamide
CID 95218861
methyl 3-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 83982822
3-[1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl]propanoic acid
CID 65072325
1-cyclopentyl-2-[1-[(4-methylphenyl)methyl]piperidin-3-yl]ethanamine
CID 83982714
(3R)-3-methyl-1-[(4-methylphenyl)methyl]piperidine
CID 51531591
[1-[(4-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 2930824
4-[1-(2-methylpropyl)piperidin-3-yl]butan-2-one
CID 83982945
1-(4-benzylpiperazin-1-yl)-3-[1-[(2-methylphenyl)methyl]piperidin-3-yl]propan-1-one
CID 45184042
3-[1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-3-yl]propanoic acid
CID 122101136

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]butan-2-one?
The IUPAC name of 4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]butan-2-one (CID 83982730) is 4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]butan-2-one.
What is the SMILES notation for 4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]butan-2-one?
The canonical SMILES for 4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]butan-2-one is CC(=O)CCC1CCCN(Cc2ccc(C)cc2)C1.
What is the InChIKey of 4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]butan-2-one?
The InChIKey is OIHILIKTUZEGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-14-5-8-17(9-6-14)13-18-11-3-4-16(12-18)10-7-15(2)19/h5-6,8-9,16H,3-4,7,10-13H2,1-2H3.
What are the key properties of 4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]butan-2-one?
4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]butan-2-one has a molecular weight of 259.39 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]butan-2-one is sourced from PubChem (CID 83982730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).