1-[4-(3-acetylphenyl)-3,4-dimethylpiperidin-1-yl]-2-benzylhexan-3-one

C28H37NO2 — CID 91032344

IUPAC1-[4-(3-acetylphenyl)-3,4-dimethylpiperidin-1-yl]-2-benzylhexan-3-one
SMILESCCCC(=O)C(Cc1ccccc1)CN1CCC(C)(c2cccc(C(C)=O)c2)C(C)C1
InChIInChI=1S/C28H37NO2/c1-5-10-27(31)25(17-23-11-7-6-8-12-23)20-29-16-15-28(4,21(2)19-29)26-14-9-13-24(18-26)22(3)30/h6-9,11-14,18,21,25H,5,10,15-17,19-20H2,1-4H3
InChIKeyYQXQSJKINVFCIF-UHFFFAOYSA-N
MW419.61 g/mol
LogP5.72
Rot. Bonds9

About 1-[4-(3-acetylphenyl)-3,4-dimethylpiperidin-1-yl]-2-benzylhexan-3-one

1-[4-(3-acetylphenyl)-3,4-dimethylpiperidin-1-yl]-2-benzylhexan-3-one (PubChem CID 91032344) has the molecular formula C28H37NO2 and a molecular weight of 419.61 g/mol. Its IUPAC name is 1-[4-(3-acetylphenyl)-3,4-dimethylpiperidin-1-yl]-2-benzylhexan-3-one.

Molecular Properties

Compound Name1-[4-(3-acetylphenyl)-3,4-dimethylpiperidin-1-yl]-2-benzylhexan-3-one
PubChem CID91032344
Molecular FormulaC28H37NO2
Molecular Weight419.61 g/mol
Exact Mass419.28
IUPAC Name1-[4-(3-acetylphenyl)-3,4-dimethylpiperidin-1-yl]-2-benzylhexan-3-one
SMILESCCCC(=O)C(Cc1ccccc1)CN1CCC(C)(c2cccc(C(C)=O)c2)C(C)C1
InChIInChI=1S/C28H37NO2/c1-5-10-27(31)25(17-23-11-7-6-8-12-23)20-29-16-15-28(4,21(2)19-29)26-14-9-13-24(18-26)22(3)30/h6-9,11-14,18,21,25H,5,10,15-17,19-20H2,1-4H3
InChIKeyYQXQSJKINVFCIF-UHFFFAOYSA-N
XLogP5.72
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(3-acetylphenyl)-3,4-dimethylpiperidin-1-yl]-2-benzylhexan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3R,4R)-1-[(2S)-2-carboxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid
CID 59730473
(5S)-5-benzyl-6-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-oxohexanoic acid
CID 158625894
3-benzyl-4-[3,4-dimethyl-4-(3-methylphenyl)piperidin-1-yl]butan-2-one
CID 21040159
3-[[4-(3-aminophenyl)-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one
CID 76754485
3-[[(4R)-4-[3-(benzhydrylideneamino)phenyl]-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one
CID 88936028
methyl 2-benzyl-3-[4-[3-(1-hydroxyethenyl)phenyl]-3,4-dimethylpiperidin-1-yl]propanoate
CID 91567241
ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 10408394
methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 68777820
tert-butyl 2-benzyl-3-[4-(3-ethylphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 90901836
ethyl 2-[[3-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-oxobutyl]amino]acetate
CID 67690480
[3-[(3R,4R)-1-[(2S)-2-benzyl-3-oxobutyl]-3,4-dimethylpiperidin-4-yl]phenyl] trifluoromethanesulfonate
CID 59730481
2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid;hydrochloride
CID 67690489

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-acetylphenyl)-3,4-dimethylpiperidin-1-yl]-2-benzylhexan-3-one?
The IUPAC name of 1-[4-(3-acetylphenyl)-3,4-dimethylpiperidin-1-yl]-2-benzylhexan-3-one (CID 91032344) is 1-[4-(3-acetylphenyl)-3,4-dimethylpiperidin-1-yl]-2-benzylhexan-3-one.
What is the SMILES notation for 1-[4-(3-acetylphenyl)-3,4-dimethylpiperidin-1-yl]-2-benzylhexan-3-one?
The canonical SMILES for 1-[4-(3-acetylphenyl)-3,4-dimethylpiperidin-1-yl]-2-benzylhexan-3-one is CCCC(=O)C(Cc1ccccc1)CN1CCC(C)(c2cccc(C(C)=O)c2)C(C)C1.
What is the InChIKey of 1-[4-(3-acetylphenyl)-3,4-dimethylpiperidin-1-yl]-2-benzylhexan-3-one?
The InChIKey is YQXQSJKINVFCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO2/c1-5-10-27(31)25(17-23-11-7-6-8-12-23)20-29-16-15-28(4,21(2)19-29)26-14-9-13-24(18-26)22(3)30/h6-9,11-14,18,21,25H,5,10,15-17,19-20H2,1-4H3.
What are the key properties of 1-[4-(3-acetylphenyl)-3,4-dimethylpiperidin-1-yl]-2-benzylhexan-3-one?
1-[4-(3-acetylphenyl)-3,4-dimethylpiperidin-1-yl]-2-benzylhexan-3-one has a molecular weight of 419.61 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-acetylphenyl)-3,4-dimethylpiperidin-1-yl]-2-benzylhexan-3-one is sourced from PubChem (CID 91032344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).