3-benzyl-4-[3,4-dimethyl-4-(3-methylphenyl)piperidin-1-yl]butan-2-one

C25H33NO — CID 21040159

IUPAC3-benzyl-4-[3,4-dimethyl-4-(3-methylphenyl)piperidin-1-yl]butan-2-one
SMILESCC(=O)C(Cc1ccccc1)CN1CCC(C)(c2cccc(C)c2)C(C)C1
InChIInChI=1S/C25H33NO/c1-19-9-8-12-24(15-19)25(4)13-14-26(17-20(25)2)18-23(21(3)27)16-22-10-6-5-7-11-22/h5-12,15,20,23H,13-14,16-18H2,1-4H3
InChIKeyQWMYJTBOMRMCAE-UHFFFAOYSA-N
MW363.55 g/mol
LogP5.04
Rot. Bonds6

About 3-benzyl-4-[3,4-dimethyl-4-(3-methylphenyl)piperidin-1-yl]butan-2-one

3-benzyl-4-[3,4-dimethyl-4-(3-methylphenyl)piperidin-1-yl]butan-2-one (PubChem CID 21040159) has the molecular formula C25H33NO and a molecular weight of 363.55 g/mol. Its IUPAC name is 3-benzyl-4-[3,4-dimethyl-4-(3-methylphenyl)piperidin-1-yl]butan-2-one.

Molecular Properties

Compound Name3-benzyl-4-[3,4-dimethyl-4-(3-methylphenyl)piperidin-1-yl]butan-2-one
PubChem CID21040159
Molecular FormulaC25H33NO
Molecular Weight363.55 g/mol
Exact Mass363.26
IUPAC Name3-benzyl-4-[3,4-dimethyl-4-(3-methylphenyl)piperidin-1-yl]butan-2-one
SMILESCC(=O)C(Cc1ccccc1)CN1CCC(C)(c2cccc(C)c2)C(C)C1
InChIInChI=1S/C25H33NO/c1-19-9-8-12-24(15-19)25(4)13-14-26(17-20(25)2)18-23(21(3)27)16-22-10-6-5-7-11-22/h5-12,15,20,23H,13-14,16-18H2,1-4H3
InChIKeyQWMYJTBOMRMCAE-UHFFFAOYSA-N
XLogP5.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.55
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[3,4-dimethyl-4-(3-methylphenyl)piperidin-1-yl]butan-2-one?
The IUPAC name of 3-benzyl-4-[3,4-dimethyl-4-(3-methylphenyl)piperidin-1-yl]butan-2-one (CID 21040159) is 3-benzyl-4-[3,4-dimethyl-4-(3-methylphenyl)piperidin-1-yl]butan-2-one.
What is the SMILES notation for 3-benzyl-4-[3,4-dimethyl-4-(3-methylphenyl)piperidin-1-yl]butan-2-one?
The canonical SMILES for 3-benzyl-4-[3,4-dimethyl-4-(3-methylphenyl)piperidin-1-yl]butan-2-one is CC(=O)C(Cc1ccccc1)CN1CCC(C)(c2cccc(C)c2)C(C)C1.
What is the InChIKey of 3-benzyl-4-[3,4-dimethyl-4-(3-methylphenyl)piperidin-1-yl]butan-2-one?
The InChIKey is QWMYJTBOMRMCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO/c1-19-9-8-12-24(15-19)25(4)13-14-26(17-20(25)2)18-23(21(3)27)16-22-10-6-5-7-11-22/h5-12,15,20,23H,13-14,16-18H2,1-4H3.
What are the key properties of 3-benzyl-4-[3,4-dimethyl-4-(3-methylphenyl)piperidin-1-yl]butan-2-one?
3-benzyl-4-[3,4-dimethyl-4-(3-methylphenyl)piperidin-1-yl]butan-2-one has a molecular weight of 363.55 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[3,4-dimethyl-4-(3-methylphenyl)piperidin-1-yl]butan-2-one is sourced from PubChem (CID 21040159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).