3-[[4-(3-aminophenyl)-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one

C24H32N2O — CID 76754485

IUPAC3-[[4-(3-aminophenyl)-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one
SMILESCC(=O)C(Cc1ccccc1)CN1CCC(C)(c2cccc(N)c2)C(C)C1
InChIInChI=1S/C24H32N2O/c1-18-16-26(13-12-24(18,3)22-10-7-11-23(25)15-22)17-21(19(2)27)14-20-8-5-4-6-9-20/h4-11,15,18,21H,12-14,16-17,25H2,1-3H3
InChIKeyDEKWGQJIWAATMK-UHFFFAOYSA-N
MW364.53 g/mol
LogP4.32
Rot. Bonds6

About 3-[[4-(3-aminophenyl)-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one

3-[[4-(3-aminophenyl)-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one (PubChem CID 76754485) has the molecular formula C24H32N2O and a molecular weight of 364.53 g/mol. Its IUPAC name is 3-[[4-(3-aminophenyl)-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one.

Molecular Properties

Compound Name3-[[4-(3-aminophenyl)-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one
PubChem CID76754485
Molecular FormulaC24H32N2O
Molecular Weight364.53 g/mol
Exact Mass364.25
IUPAC Name3-[[4-(3-aminophenyl)-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one
SMILESCC(=O)C(Cc1ccccc1)CN1CCC(C)(c2cccc(N)c2)C(C)C1
InChIInChI=1S/C24H32N2O/c1-18-16-26(13-12-24(18,3)22-10-7-11-23(25)15-22)17-21(19(2)27)14-20-8-5-4-6-9-20/h4-11,15,18,21H,12-14,16-17,25H2,1-3H3
InChIKeyDEKWGQJIWAATMK-UHFFFAOYSA-N
XLogP4.32
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-4-[3,4-dimethyl-4-(3-methylphenyl)piperidin-1-yl]butan-2-one
CID 21040159
3-[[(4R)-4-[3-(benzhydrylideneamino)phenyl]-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one
CID 88936028
3-[(3R,4R)-1-[(2S)-2-carboxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid
CID 59730473
[3-[(3R,4R)-1-[(2S)-2-benzyl-3-oxobutyl]-3,4-dimethylpiperidin-4-yl]phenyl] trifluoromethanesulfonate
CID 59730481
methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 68777820
ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 10408394
1-[4-(3-acetylphenyl)-3,4-dimethylpiperidin-1-yl]-2-benzylhexan-3-one
CID 91032344
methyl 2-benzyl-3-[4-[3-(1-hydroxyethenyl)phenyl]-3,4-dimethylpiperidin-1-yl]propanoate
CID 91567241
tert-butyl 2-benzyl-3-[4-(3-ethylphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 90901836
(5S)-5-benzyl-6-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-oxohexanoic acid
CID 158625894
3-[1-(2-amino-3-phenylpropyl)-3,4-dimethylpiperidin-4-yl]phenol
CID 19735846
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 3-[[4-(3-aminophenyl)-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one?
The IUPAC name of 3-[[4-(3-aminophenyl)-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one (CID 76754485) is 3-[[4-(3-aminophenyl)-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one.
What is the SMILES notation for 3-[[4-(3-aminophenyl)-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one?
The canonical SMILES for 3-[[4-(3-aminophenyl)-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one is CC(=O)C(Cc1ccccc1)CN1CCC(C)(c2cccc(N)c2)C(C)C1.
What is the InChIKey of 3-[[4-(3-aminophenyl)-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one?
The InChIKey is DEKWGQJIWAATMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O/c1-18-16-26(13-12-24(18,3)22-10-7-11-23(25)15-22)17-21(19(2)27)14-20-8-5-4-6-9-20/h4-11,15,18,21H,12-14,16-17,25H2,1-3H3.
What are the key properties of 3-[[4-(3-aminophenyl)-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one?
3-[[4-(3-aminophenyl)-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one has a molecular weight of 364.53 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-aminophenyl)-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one is sourced from PubChem (CID 76754485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).