4-(4-butylpiperidin-1-yl)-3,3-dimethyl-1-(2-methylphenyl)butan-1-one

C22H35NO — CID 18626398

IUPAC4-(4-butylpiperidin-1-yl)-3,3-dimethyl-1-(2-methylphenyl)butan-1-one
SMILESCCCCC1CCN(CC(C)(C)CC(=O)c2ccccc2C)CC1
InChIInChI=1S/C22H35NO/c1-5-6-10-19-12-14-23(15-13-19)17-22(3,4)16-21(24)20-11-8-7-9-18(20)2/h7-9,11,19H,5-6,10,12-17H2,1-4H3
InChIKeyWYSISLZUNDTUPV-UHFFFAOYSA-N
MW329.53 g/mol
LogP5.50
Rot. Bonds8

About 4-(4-butylpiperidin-1-yl)-3,3-dimethyl-1-(2-methylphenyl)butan-1-one

4-(4-butylpiperidin-1-yl)-3,3-dimethyl-1-(2-methylphenyl)butan-1-one (PubChem CID 18626398) has the molecular formula C22H35NO and a molecular weight of 329.53 g/mol. Its IUPAC name is 4-(4-butylpiperidin-1-yl)-3,3-dimethyl-1-(2-methylphenyl)butan-1-one.

Molecular Properties

Compound Name4-(4-butylpiperidin-1-yl)-3,3-dimethyl-1-(2-methylphenyl)butan-1-one
PubChem CID18626398
Molecular FormulaC22H35NO
Molecular Weight329.53 g/mol
Exact Mass329.27
IUPAC Name4-(4-butylpiperidin-1-yl)-3,3-dimethyl-1-(2-methylphenyl)butan-1-one
SMILESCCCCC1CCN(CC(C)(C)CC(=O)c2ccccc2C)CC1
InChIInChI=1S/C22H35NO/c1-5-6-10-19-12-14-23(15-13-19)17-22(3,4)16-21(24)20-11-8-7-9-18(20)2/h7-9,11,19H,5-6,10,12-17H2,1-4H3
InChIKeyWYSISLZUNDTUPV-UHFFFAOYSA-N
XLogP5.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.53
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-butylpiperidin-1-yl)-1-(2-ethylphenyl)butan-1-one
CID 18626360
4-(4-butylpiperidin-1-yl)-1-(2-chlorophenyl)butan-1-one
CID 57005847
2-hydroxy-2-methyl-4-(2-methylphenyl)-4-oxobutanoic acid
CID 131852163
4-(4-butylpiperidin-1-yl)-1-(2-phenylmethoxyphenyl)butan-1-one
CID 18626374
1-(2-methylphenyl)-2-(4-propylpiperazin-1-yl)ethanone
CID 43794322
2-(3-ethylpiperidin-1-yl)-1-(2-methylphenyl)ethanone
CID 43797125
1-(2-methylphenyl)nonan-1-one
CID 63409672
1-(2-methylphenyl)undecan-1-one
CID 63409592
butylcyclobutane;1-(2-hydroxyphenyl)ethanone
CID 67882317
1-(2-methylphenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone
CID 114237550
2-(4-methylazepan-1-yl)-1-(2-methylphenyl)ethanone
CID 63622437
4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one
CID 18620720

Frequently Asked Questions

What is the IUPAC name of 4-(4-butylpiperidin-1-yl)-3,3-dimethyl-1-(2-methylphenyl)butan-1-one?
The IUPAC name of 4-(4-butylpiperidin-1-yl)-3,3-dimethyl-1-(2-methylphenyl)butan-1-one (CID 18626398) is 4-(4-butylpiperidin-1-yl)-3,3-dimethyl-1-(2-methylphenyl)butan-1-one.
What is the SMILES notation for 4-(4-butylpiperidin-1-yl)-3,3-dimethyl-1-(2-methylphenyl)butan-1-one?
The canonical SMILES for 4-(4-butylpiperidin-1-yl)-3,3-dimethyl-1-(2-methylphenyl)butan-1-one is CCCCC1CCN(CC(C)(C)CC(=O)c2ccccc2C)CC1.
What is the InChIKey of 4-(4-butylpiperidin-1-yl)-3,3-dimethyl-1-(2-methylphenyl)butan-1-one?
The InChIKey is WYSISLZUNDTUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO/c1-5-6-10-19-12-14-23(15-13-19)17-22(3,4)16-21(24)20-11-8-7-9-18(20)2/h7-9,11,19H,5-6,10,12-17H2,1-4H3.
What are the key properties of 4-(4-butylpiperidin-1-yl)-3,3-dimethyl-1-(2-methylphenyl)butan-1-one?
4-(4-butylpiperidin-1-yl)-3,3-dimethyl-1-(2-methylphenyl)butan-1-one has a molecular weight of 329.53 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butylpiperidin-1-yl)-3,3-dimethyl-1-(2-methylphenyl)butan-1-one is sourced from PubChem (CID 18626398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).