2-methyl-1-(3-methylphenyl)-2-piperidin-1-ylbutan-1-one

C17H25NO — CID 79065128

IUPAC2-methyl-1-(3-methylphenyl)-2-piperidin-1-ylbutan-1-one
SMILESCCC(C)(C(=O)c1cccc(C)c1)N1CCCCC1
InChIInChI=1S/C17H25NO/c1-4-17(3,18-11-6-5-7-12-18)16(19)15-10-8-9-14(2)13-15/h8-10,13H,4-7,11-12H2,1-3H3
InChIKeyCSYKQOXDJFNALW-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.83
Rot. Bonds4

About 2-methyl-1-(3-methylphenyl)-2-piperidin-1-ylbutan-1-one

2-methyl-1-(3-methylphenyl)-2-piperidin-1-ylbutan-1-one (PubChem CID 79065128) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 2-methyl-1-(3-methylphenyl)-2-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name2-methyl-1-(3-methylphenyl)-2-piperidin-1-ylbutan-1-one
PubChem CID79065128
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name2-methyl-1-(3-methylphenyl)-2-piperidin-1-ylbutan-1-one
SMILESCCC(C)(C(=O)c1cccc(C)c1)N1CCCCC1
InChIInChI=1S/C17H25NO/c1-4-17(3,18-11-6-5-7-12-18)16(19)15-10-8-9-14(2)13-15/h8-10,13H,4-7,11-12H2,1-3H3
InChIKeyCSYKQOXDJFNALW-UHFFFAOYSA-N
XLogP3.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one
CID 79058805
2-methyl-2-piperidin-1-yl-1-(4-propylphenyl)butan-1-one
CID 79059853
2-methyl-2-piperidin-1-yl-1-thiophen-3-ylbutan-1-one
CID 79065877
1-(4-ethoxyphenyl)-2-methyl-2-piperidin-1-ylbutan-1-one
CID 79060041
1-(2,5-difluorophenyl)-2-methyl-2-piperidin-1-ylbutan-1-one
CID 79065201
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
3-methyl-N-[2-[(2-methyl-2-piperidin-1-ylpropyl)amino]-2-oxoethyl]benzamide
CID 51164327
3-methylbenzoic acid
CID 7418
1-(3-chloro-4-methylphenyl)-2-methyl-2-morpholin-4-ylbutan-1-one
CID 107559877
2-ethyl-1-phenyl-2-pyrrolidin-1-ylbutan-1-one
CID 79067649
2-methyl-1-(5-methylthiophen-3-yl)-2-morpholin-4-ylbutan-1-one
CID 79065462
1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one
CID 102646939

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylphenyl)-2-piperidin-1-ylbutan-1-one?
The IUPAC name of 2-methyl-1-(3-methylphenyl)-2-piperidin-1-ylbutan-1-one (CID 79065128) is 2-methyl-1-(3-methylphenyl)-2-piperidin-1-ylbutan-1-one.
What is the SMILES notation for 2-methyl-1-(3-methylphenyl)-2-piperidin-1-ylbutan-1-one?
The canonical SMILES for 2-methyl-1-(3-methylphenyl)-2-piperidin-1-ylbutan-1-one is CCC(C)(C(=O)c1cccc(C)c1)N1CCCCC1.
What is the InChIKey of 2-methyl-1-(3-methylphenyl)-2-piperidin-1-ylbutan-1-one?
The InChIKey is CSYKQOXDJFNALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-4-17(3,18-11-6-5-7-12-18)16(19)15-10-8-9-14(2)13-15/h8-10,13H,4-7,11-12H2,1-3H3.
What are the key properties of 2-methyl-1-(3-methylphenyl)-2-piperidin-1-ylbutan-1-one?
2-methyl-1-(3-methylphenyl)-2-piperidin-1-ylbutan-1-one has a molecular weight of 259.39 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylphenyl)-2-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 79065128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).