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

C17H25NO — CID 83982657

IUPAC1-[1-[(3-methylphenyl)methyl]piperidin-3-yl]butan-1-one
SMILESCCCC(=O)C1CCCN(Cc2cccc(C)c2)C1
InChIInChI=1S/C17H25NO/c1-3-6-17(19)16-9-5-10-18(13-16)12-15-8-4-7-14(2)11-15/h4,7-8,11,16H,3,5-6,9-10,12-13H2,1-2H3
InChIKeyHEEGMOOFQBKUAV-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.58
Rot. Bonds5

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

1-[1-[(3-methylphenyl)methyl]piperidin-3-yl]butan-1-one (PubChem CID 83982657) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-[1-[(3-methylphenyl)methyl]piperidin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-[(3-methylphenyl)methyl]piperidin-3-yl]butan-1-one
PubChem CID83982657
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name1-[1-[(3-methylphenyl)methyl]piperidin-3-yl]butan-1-one
SMILESCCCC(=O)C1CCCN(Cc2cccc(C)c2)C1
InChIInChI=1S/C17H25NO/c1-3-6-17(19)16-9-5-10-18(13-16)12-15-8-4-7-14(2)11-15/h4,7-8,11,16H,3,5-6,9-10,12-13H2,1-2H3
InChIKeyHEEGMOOFQBKUAV-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

N-cyclohexyl-1-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 43918586
N-(3,5-dimethylphenyl)-1-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 43919218
1-[(3-methylphenyl)methyl]piperidin-3-ol
CID 23792038
1-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]butan-1-one
CID 59730198
N-(2-fluorophenyl)-1-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 43921367
1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]propan-1-one
CID 83983411
(3S)-1-[(3-methylphenyl)methyl]piperidin-3-amine
CID 24904607
1-[(3-methylphenyl)methyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 43917331
2-amino-2-[1-[(3-methylphenyl)methyl]piperidin-3-yl]acetic acid
CID 83982652
(3R)-1-[(4-fluorophenyl)methyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 94022035
3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid
CID 122028809
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 43923161

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-methylphenyl)methyl]piperidin-3-yl]butan-1-one?
The IUPAC name of 1-[1-[(3-methylphenyl)methyl]piperidin-3-yl]butan-1-one (CID 83982657) is 1-[1-[(3-methylphenyl)methyl]piperidin-3-yl]butan-1-one.
What is the SMILES notation for 1-[1-[(3-methylphenyl)methyl]piperidin-3-yl]butan-1-one?
The canonical SMILES for 1-[1-[(3-methylphenyl)methyl]piperidin-3-yl]butan-1-one is CCCC(=O)C1CCCN(Cc2cccc(C)c2)C1.
What is the InChIKey of 1-[1-[(3-methylphenyl)methyl]piperidin-3-yl]butan-1-one?
The InChIKey is HEEGMOOFQBKUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-3-6-17(19)16-9-5-10-18(13-16)12-15-8-4-7-14(2)11-15/h4,7-8,11,16H,3,5-6,9-10,12-13H2,1-2H3.
What are the key properties of 1-[1-[(3-methylphenyl)methyl]piperidin-3-yl]butan-1-one?
1-[1-[(3-methylphenyl)methyl]piperidin-3-yl]butan-1-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 1-[1-[(3-methylphenyl)methyl]piperidin-3-yl]butan-1-one is sourced from PubChem (CID 83982657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).