3-methyl-3-(4-methylphenyl)-1-pyrrolidin-1-ylhexan-2-one

C18H27NO — CID 142833125

IUPAC3-methyl-3-(4-methylphenyl)-1-pyrrolidin-1-ylhexan-2-one
SMILESCCCC(C)(C(=O)CN1CCCC1)c1ccc(C)cc1
InChIInChI=1S/C18H27NO/c1-4-11-18(3,16-9-7-15(2)8-10-16)17(20)14-19-12-5-6-13-19/h7-10H,4-6,11-14H2,1-3H3
InChIKeyDTYVKIQUYVPVJD-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.72
Rot. Bonds6

About 3-methyl-3-(4-methylphenyl)-1-pyrrolidin-1-ylhexan-2-one

3-methyl-3-(4-methylphenyl)-1-pyrrolidin-1-ylhexan-2-one (PubChem CID 142833125) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 3-methyl-3-(4-methylphenyl)-1-pyrrolidin-1-ylhexan-2-one.

Molecular Properties

Compound Name3-methyl-3-(4-methylphenyl)-1-pyrrolidin-1-ylhexan-2-one
PubChem CID142833125
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name3-methyl-3-(4-methylphenyl)-1-pyrrolidin-1-ylhexan-2-one
SMILESCCCC(C)(C(=O)CN1CCCC1)c1ccc(C)cc1
InChIInChI=1S/C18H27NO/c1-4-11-18(3,16-9-7-15(2)8-10-16)17(20)14-19-12-5-6-13-19/h7-10H,4-6,11-14H2,1-3H3
InChIKeyDTYVKIQUYVPVJD-UHFFFAOYSA-N
XLogP3.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(4-methylphenyl)-1-pyrrolidin-1-ylhexan-2-one?
The IUPAC name of 3-methyl-3-(4-methylphenyl)-1-pyrrolidin-1-ylhexan-2-one (CID 142833125) is 3-methyl-3-(4-methylphenyl)-1-pyrrolidin-1-ylhexan-2-one.
What is the SMILES notation for 3-methyl-3-(4-methylphenyl)-1-pyrrolidin-1-ylhexan-2-one?
The canonical SMILES for 3-methyl-3-(4-methylphenyl)-1-pyrrolidin-1-ylhexan-2-one is CCCC(C)(C(=O)CN1CCCC1)c1ccc(C)cc1.
What is the InChIKey of 3-methyl-3-(4-methylphenyl)-1-pyrrolidin-1-ylhexan-2-one?
The InChIKey is DTYVKIQUYVPVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-4-11-18(3,16-9-7-15(2)8-10-16)17(20)14-19-12-5-6-13-19/h7-10H,4-6,11-14H2,1-3H3.
What are the key properties of 3-methyl-3-(4-methylphenyl)-1-pyrrolidin-1-ylhexan-2-one?
3-methyl-3-(4-methylphenyl)-1-pyrrolidin-1-ylhexan-2-one has a molecular weight of 273.42 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(4-methylphenyl)-1-pyrrolidin-1-ylhexan-2-one is sourced from PubChem (CID 142833125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).