1-(3-methoxyphenyl)-1-[1-(2-phenylethyl)piperidin-4-yl]butan-2-one

C24H31NO2 — CID 12741874

IUPAC1-(3-methoxyphenyl)-1-[1-(2-phenylethyl)piperidin-4-yl]butan-2-one
SMILESCCC(=O)C(c1cccc(OC)c1)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C24H31NO2/c1-3-23(26)24(21-10-7-11-22(18-21)27-2)20-13-16-25(17-14-20)15-12-19-8-5-4-6-9-19/h4-11,18,20,24H,3,12-17H2,1-2H3
InChIKeyMIPBKFYQQWZSDG-UHFFFAOYSA-N
MW365.52 g/mol
LogP4.71
Rot. Bonds8

About 1-(3-methoxyphenyl)-1-[1-(2-phenylethyl)piperidin-4-yl]butan-2-one

1-(3-methoxyphenyl)-1-[1-(2-phenylethyl)piperidin-4-yl]butan-2-one (PubChem CID 12741874) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-1-[1-(2-phenylethyl)piperidin-4-yl]butan-2-one.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-1-[1-(2-phenylethyl)piperidin-4-yl]butan-2-one
PubChem CID12741874
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Name1-(3-methoxyphenyl)-1-[1-(2-phenylethyl)piperidin-4-yl]butan-2-one
SMILESCCC(=O)C(c1cccc(OC)c1)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C24H31NO2/c1-3-23(26)24(21-10-7-11-22(18-21)27-2)20-13-16-25(17-14-20)15-12-19-8-5-4-6-9-19/h4-11,18,20,24H,3,12-17H2,1-2H3
InChIKeyMIPBKFYQQWZSDG-UHFFFAOYSA-N
XLogP4.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-1-[1-(2-phenylethyl)piperidin-4-yl]butan-2-one?
The IUPAC name of 1-(3-methoxyphenyl)-1-[1-(2-phenylethyl)piperidin-4-yl]butan-2-one (CID 12741874) is 1-(3-methoxyphenyl)-1-[1-(2-phenylethyl)piperidin-4-yl]butan-2-one.
What is the SMILES notation for 1-(3-methoxyphenyl)-1-[1-(2-phenylethyl)piperidin-4-yl]butan-2-one?
The canonical SMILES for 1-(3-methoxyphenyl)-1-[1-(2-phenylethyl)piperidin-4-yl]butan-2-one is CCC(=O)C(c1cccc(OC)c1)C1CCN(CCc2ccccc2)CC1.
What is the InChIKey of 1-(3-methoxyphenyl)-1-[1-(2-phenylethyl)piperidin-4-yl]butan-2-one?
The InChIKey is MIPBKFYQQWZSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2/c1-3-23(26)24(21-10-7-11-22(18-21)27-2)20-13-16-25(17-14-20)15-12-19-8-5-4-6-9-19/h4-11,18,20,24H,3,12-17H2,1-2H3.
What are the key properties of 1-(3-methoxyphenyl)-1-[1-(2-phenylethyl)piperidin-4-yl]butan-2-one?
1-(3-methoxyphenyl)-1-[1-(2-phenylethyl)piperidin-4-yl]butan-2-one has a molecular weight of 365.52 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-1-[1-(2-phenylethyl)piperidin-4-yl]butan-2-one is sourced from PubChem (CID 12741874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).