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

C17H25NO2 — CID 59730198

IUPAC1-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]butan-1-one
SMILESCCCC(=O)C1CCCN(Cc2ccc(OC)cc2)C1
InChIInChI=1S/C17H25NO2/c1-3-5-17(19)15-6-4-11-18(13-15)12-14-7-9-16(20-2)10-8-14/h7-10,15H,3-6,11-13H2,1-2H3
InChIKeyXTOWEMBEEMPSLC-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.28
Rot. Bonds6

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

1-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]butan-1-one (PubChem CID 59730198) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]butan-1-one
PubChem CID59730198
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]butan-1-one
SMILESCCCC(=O)C1CCCN(Cc2ccc(OC)cc2)C1
InChIInChI=1S/C17H25NO2/c1-3-5-17(19)15-6-4-11-18(13-15)12-14-7-9-16(20-2)10-8-14/h7-10,15H,3-6,11-13H2,1-2H3
InChIKeyXTOWEMBEEMPSLC-UHFFFAOYSA-N
XLogP3.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[(4-methoxyphenyl)methyl]piperidine-3-carboxylate;hydrochloride
CID 14181476
[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid
CID 662630
1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]butan-1-one
CID 83980733
1-[1-[(3-methylphenyl)methyl]piperidin-3-yl]butan-1-one
CID 83982657
(4,4-difluoropiperidin-1-yl)-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 163357915
(3R)-1-[(4-chlorophenyl)methyl]-N-(4-methoxyphenyl)-N-methylpiperidine-3-carboxamide
CID 100777734
1-[(4-chlorophenyl)methyl]-N-(4-methoxyphenyl)-N-methylpiperidine-3-carboxamide
CID 133159211
(3R)-3-ethyl-1-[(4-methoxyphenyl)methyl]piperidine
CID 129394219
[1-[(4-methoxyphenyl)methyl]piperidin-3-yl] acetate
CID 46898261
methyl 3-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 83982822
(3S)-1-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 38105345
[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 54793850

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]butan-1-one?
The IUPAC name of 1-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]butan-1-one (CID 59730198) is 1-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]butan-1-one.
What is the SMILES notation for 1-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]butan-1-one?
The canonical SMILES for 1-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]butan-1-one is CCCC(=O)C1CCCN(Cc2ccc(OC)cc2)C1.
What is the InChIKey of 1-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]butan-1-one?
The InChIKey is XTOWEMBEEMPSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-3-5-17(19)15-6-4-11-18(13-15)12-14-7-9-16(20-2)10-8-14/h7-10,15H,3-6,11-13H2,1-2H3.
What are the key properties of 1-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]butan-1-one?
1-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]butan-1-one has a molecular weight of 275.39 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]butan-1-one is sourced from PubChem (CID 59730198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).