3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-2-(2-phenylpropylamino)butan-1-one

C26H36N2O — CID 143524967

IUPAC3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-2-(2-phenylpropylamino)butan-1-one
SMILESCc1ccc(C2CCN(C(=O)C(NCC(C)c3ccccc3)C(C)C)CC2)cc1
InChIInChI=1S/C26H36N2O/c1-19(2)25(27-18-21(4)22-8-6-5-7-9-22)26(29)28-16-14-24(15-17-28)23-12-10-20(3)11-13-23/h5-13,19,21,24-25,27H,14-18H2,1-4H3
InChIKeyIIFQGRUNCOWHPR-UHFFFAOYSA-N
MW392.59 g/mol
LogP5.12
Rot. Bonds7

About 3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-2-(2-phenylpropylamino)butan-1-one

3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-2-(2-phenylpropylamino)butan-1-one (PubChem CID 143524967) has the molecular formula C26H36N2O and a molecular weight of 392.59 g/mol. Its IUPAC name is 3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-2-(2-phenylpropylamino)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-2-(2-phenylpropylamino)butan-1-one
PubChem CID143524967
Molecular FormulaC26H36N2O
Molecular Weight392.59 g/mol
Exact Mass392.28
IUPAC Name3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-2-(2-phenylpropylamino)butan-1-one
SMILESCc1ccc(C2CCN(C(=O)C(NCC(C)c3ccccc3)C(C)C)CC2)cc1
InChIInChI=1S/C26H36N2O/c1-19(2)25(27-18-21(4)22-8-6-5-7-9-22)26(29)28-16-14-24(15-17-28)23-12-10-20(3)11-13-23/h5-13,19,21,24-25,27H,14-18H2,1-4H3
InChIKeyIIFQGRUNCOWHPR-UHFFFAOYSA-N
XLogP5.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.59
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(cyclohexen-1-ylmethylamino)-3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one
CID 58457875
2-cyclohexyl-N-[(2R)-3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]acetamide
CID 122500260
N-[1-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 51327509
(2R)-2-[[(R)-(benzylamino)-hydroxymethyl]amino]-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methylbutan-1-one
CID 122500263
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(4-phenylphenyl)acetamide
CID 67299469
2-[4-(4-methylphenyl)piperidin-1-yl]-2-oxoacetic acid
CID 82130864
(2S)-2-amino-3-methyl-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 61165041
[amino-[3-[[3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylidene]-hydrazinylazanium
CID 163915038
1-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-phenylethyl)urea
CID 67299403
N-[(2R)-3-methyl-1-[4-(4-methylphenyl)-3,4-dihydro-2H-pyridin-1-yl]-1-oxobutan-2-yl]-3-phenylbutanamide
CID 163674208
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethylbenzamide
CID 24759416
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-methylphenyl)propanamide
CID 24758299

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-2-(2-phenylpropylamino)butan-1-one?
The IUPAC name of 3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-2-(2-phenylpropylamino)butan-1-one (CID 143524967) is 3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-2-(2-phenylpropylamino)butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-2-(2-phenylpropylamino)butan-1-one?
The canonical SMILES for 3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-2-(2-phenylpropylamino)butan-1-one is Cc1ccc(C2CCN(C(=O)C(NCC(C)c3ccccc3)C(C)C)CC2)cc1.
What is the InChIKey of 3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-2-(2-phenylpropylamino)butan-1-one?
The InChIKey is IIFQGRUNCOWHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O/c1-19(2)25(27-18-21(4)22-8-6-5-7-9-22)26(29)28-16-14-24(15-17-28)23-12-10-20(3)11-13-23/h5-13,19,21,24-25,27H,14-18H2,1-4H3.
What are the key properties of 3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-2-(2-phenylpropylamino)butan-1-one?
3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-2-(2-phenylpropylamino)butan-1-one has a molecular weight of 392.59 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-2-(2-phenylpropylamino)butan-1-one is sourced from PubChem (CID 143524967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).