1-[(2S)-2-methylpiperidin-1-yl]-3-(2,4,6-trimethylphenyl)propan-1-one

C18H27NO — CID 56954689

IUPAC1-[(2S)-2-methylpiperidin-1-yl]-3-(2,4,6-trimethylphenyl)propan-1-one
SMILESCc1cc(C)c(CCC(=O)N2CCCC[C@@H]2C)c(C)c1
InChIInChI=1S/C18H27NO/c1-13-11-14(2)17(15(3)12-13)8-9-18(20)19-10-6-5-7-16(19)4/h11-12,16H,5-10H2,1-4H3/t16-/m0/s1
InChIKeyNCNYLPQXLJIVKS-INIZCTEOSA-N
MW273.42 g/mol
LogP3.95
Rot. Bonds3

About 1-[(2S)-2-methylpiperidin-1-yl]-3-(2,4,6-trimethylphenyl)propan-1-one

1-[(2S)-2-methylpiperidin-1-yl]-3-(2,4,6-trimethylphenyl)propan-1-one (PubChem CID 56954689) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-[(2S)-2-methylpiperidin-1-yl]-3-(2,4,6-trimethylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-methylpiperidin-1-yl]-3-(2,4,6-trimethylphenyl)propan-1-one
PubChem CID56954689
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name1-[(2S)-2-methylpiperidin-1-yl]-3-(2,4,6-trimethylphenyl)propan-1-one
SMILESCc1cc(C)c(CCC(=O)N2CCCC[C@@H]2C)c(C)c1
InChIInChI=1S/C18H27NO/c1-13-11-14(2)17(15(3)12-13)8-9-18(20)19-10-6-5-7-16(19)4/h11-12,16H,5-10H2,1-4H3/t16-/m0/s1
InChIKeyNCNYLPQXLJIVKS-INIZCTEOSA-N
XLogP3.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methylpiperidin-1-yl]-3-(2,4,6-trimethylphenyl)propan-1-one?
The IUPAC name of 1-[(2S)-2-methylpiperidin-1-yl]-3-(2,4,6-trimethylphenyl)propan-1-one (CID 56954689) is 1-[(2S)-2-methylpiperidin-1-yl]-3-(2,4,6-trimethylphenyl)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-methylpiperidin-1-yl]-3-(2,4,6-trimethylphenyl)propan-1-one?
The canonical SMILES for 1-[(2S)-2-methylpiperidin-1-yl]-3-(2,4,6-trimethylphenyl)propan-1-one is Cc1cc(C)c(CCC(=O)N2CCCC[C@@H]2C)c(C)c1.
What is the InChIKey of 1-[(2S)-2-methylpiperidin-1-yl]-3-(2,4,6-trimethylphenyl)propan-1-one?
The InChIKey is NCNYLPQXLJIVKS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27NO/c1-13-11-14(2)17(15(3)12-13)8-9-18(20)19-10-6-5-7-16(19)4/h11-12,16H,5-10H2,1-4H3/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-methylpiperidin-1-yl]-3-(2,4,6-trimethylphenyl)propan-1-one?
1-[(2S)-2-methylpiperidin-1-yl]-3-(2,4,6-trimethylphenyl)propan-1-one has a molecular weight of 273.42 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methylpiperidin-1-yl]-3-(2,4,6-trimethylphenyl)propan-1-one is sourced from PubChem (CID 56954689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).