1-[4-(diethylamino)-3-methylphenyl]-3-pyrrolidin-1-ylpropan-1-one

C18H28N2O — CID 93194130

IUPAC1-[4-(diethylamino)-3-methylphenyl]-3-pyrrolidin-1-ylpropan-1-one
SMILESCCN(CC)c1ccc(C(=O)CCN2CCCC2)cc1C
InChIInChI=1S/C18H28N2O/c1-4-20(5-2)17-9-8-16(14-15(17)3)18(21)10-13-19-11-6-7-12-19/h8-9,14H,4-7,10-13H2,1-3H3
InChIKeyWHQOIOZSVLQMEN-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.51
Rot. Bonds7

About 1-[4-(diethylamino)-3-methylphenyl]-3-pyrrolidin-1-ylpropan-1-one

1-[4-(diethylamino)-3-methylphenyl]-3-pyrrolidin-1-ylpropan-1-one (PubChem CID 93194130) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-[4-(diethylamino)-3-methylphenyl]-3-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-(diethylamino)-3-methylphenyl]-3-pyrrolidin-1-ylpropan-1-one
PubChem CID93194130
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name1-[4-(diethylamino)-3-methylphenyl]-3-pyrrolidin-1-ylpropan-1-one
SMILESCCN(CC)c1ccc(C(=O)CCN2CCCC2)cc1C
InChIInChI=1S/C18H28N2O/c1-4-20(5-2)17-9-8-16(14-15(17)3)18(21)10-13-19-11-6-7-12-19/h8-9,14H,4-7,10-13H2,1-3H3
InChIKeyWHQOIOZSVLQMEN-UHFFFAOYSA-N
XLogP3.51
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluoro-3-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82050231
1-[4-(diethylamino)-3-methylphenyl]-2-morpholin-4-ylethanone
CID 93194137
1-[4-(dimethylamino)-3-methylphenyl]-3-(4-methylpiperidin-1-yl)propan-1-one
CID 93194083
1-(3-methyl-4-propylsulfanylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride
CID 3056784
1-(4-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 3024978
1-[4-(diethylamino)-3-methylphenyl]ethanone
CID 82054352
3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride
CID 52997576
1-(2-methyl-3H-benzimidazol-5-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 82052621
1-(3,4-difluorophenyl)-3-piperidin-1-ylpropan-1-one
CID 58514245
3-piperidin-1-yl-1-(4-propylphenyl)propan-1-one
CID 94273024
1-(3-methoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 46743519
1-(3-chloro-4-ethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82052865

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)-3-methylphenyl]-3-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 1-[4-(diethylamino)-3-methylphenyl]-3-pyrrolidin-1-ylpropan-1-one (CID 93194130) is 1-[4-(diethylamino)-3-methylphenyl]-3-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 1-[4-(diethylamino)-3-methylphenyl]-3-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 1-[4-(diethylamino)-3-methylphenyl]-3-pyrrolidin-1-ylpropan-1-one is CCN(CC)c1ccc(C(=O)CCN2CCCC2)cc1C.
What is the InChIKey of 1-[4-(diethylamino)-3-methylphenyl]-3-pyrrolidin-1-ylpropan-1-one?
The InChIKey is WHQOIOZSVLQMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-4-20(5-2)17-9-8-16(14-15(17)3)18(21)10-13-19-11-6-7-12-19/h8-9,14H,4-7,10-13H2,1-3H3.
What are the key properties of 1-[4-(diethylamino)-3-methylphenyl]-3-pyrrolidin-1-ylpropan-1-one?
1-[4-(diethylamino)-3-methylphenyl]-3-pyrrolidin-1-ylpropan-1-one has a molecular weight of 288.44 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)-3-methylphenyl]-3-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 93194130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).