2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-propan-2-ylphenyl)ethanone

C18H28N2O — CID 62889837

IUPAC2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-propan-2-ylphenyl)ethanone
SMILESCC(C)c1ccc(C(=O)CN2CCCC2CN(C)C)cc1
InChIInChI=1S/C18H28N2O/c1-14(2)15-7-9-16(10-8-15)18(21)13-20-11-5-6-17(20)12-19(3)4/h7-10,14,17H,5-6,11-13H2,1-4H3
InChIKeyVJHHJPQTWFFNKV-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.02
Rot. Bonds6

About 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-propan-2-ylphenyl)ethanone

2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-propan-2-ylphenyl)ethanone (PubChem CID 62889837) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-propan-2-ylphenyl)ethanone.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-propan-2-ylphenyl)ethanone
PubChem CID62889837
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-propan-2-ylphenyl)ethanone
SMILESCC(C)c1ccc(C(=O)CN2CCCC2CN(C)C)cc1
InChIInChI=1S/C18H28N2O/c1-14(2)15-7-9-16(10-8-15)18(21)13-20-11-5-6-17(20)12-19(3)4/h7-10,14,17H,5-6,11-13H2,1-4H3
InChIKeyVJHHJPQTWFFNKV-UHFFFAOYSA-N
XLogP3.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone
CID 62889137
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(4-propan-2-ylphenyl)ethanone
CID 65319733
1-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]piperidine-2-carboxylic acid
CID 82224047
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(5-methylthiophen-2-yl)ethanone
CID 62889309
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)ethanone
CID 62036905
1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-2-one
CID 62888278
2-[(2R)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 97083981
1-(4-propan-2-ylphenyl)-2-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 103499002
1-(4-chlorophenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 62035218
2-(4-ethylpiperidin-1-yl)-1-(4-propan-2-ylphenyl)ethanone
CID 63567700
2-(4-methyl-1,4-diazepan-1-yl)-1-(4-propan-2-ylphenyl)ethanone
CID 43228365
4-[2-(2-ethylpyrrolidin-1-yl)acetyl]benzonitrile
CID 54885976

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-propan-2-ylphenyl)ethanone?
The IUPAC name of 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-propan-2-ylphenyl)ethanone (CID 62889837) is 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-propan-2-ylphenyl)ethanone.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-propan-2-ylphenyl)ethanone?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-propan-2-ylphenyl)ethanone is CC(C)c1ccc(C(=O)CN2CCCC2CN(C)C)cc1.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-propan-2-ylphenyl)ethanone?
The InChIKey is VJHHJPQTWFFNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-14(2)15-7-9-16(10-8-15)18(21)13-20-11-5-6-17(20)12-19(3)4/h7-10,14,17H,5-6,11-13H2,1-4H3.
What are the key properties of 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-propan-2-ylphenyl)ethanone?
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-propan-2-ylphenyl)ethanone has a molecular weight of 288.44 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 62889837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).