2-[3-(diethylamino)pyrrolidin-1-yl]-1-(3,4-dimethylphenyl)ethanone

C18H28N2O — CID 63164662

IUPAC2-[3-(diethylamino)pyrrolidin-1-yl]-1-(3,4-dimethylphenyl)ethanone
SMILESCCN(CC)C1CCN(CC(=O)c2ccc(C)c(C)c2)C1
InChIInChI=1S/C18H28N2O/c1-5-20(6-2)17-9-10-19(12-17)13-18(21)16-8-7-14(3)15(4)11-16/h7-8,11,17H,5-6,9-10,12-13H2,1-4H3
InChIKeyKRRCRIRDZCQHFQ-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.90
Rot. Bonds6

About 2-[3-(diethylamino)pyrrolidin-1-yl]-1-(3,4-dimethylphenyl)ethanone

2-[3-(diethylamino)pyrrolidin-1-yl]-1-(3,4-dimethylphenyl)ethanone (PubChem CID 63164662) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 2-[3-(diethylamino)pyrrolidin-1-yl]-1-(3,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-[3-(diethylamino)pyrrolidin-1-yl]-1-(3,4-dimethylphenyl)ethanone
PubChem CID63164662
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name2-[3-(diethylamino)pyrrolidin-1-yl]-1-(3,4-dimethylphenyl)ethanone
SMILESCCN(CC)C1CCN(CC(=O)c2ccc(C)c(C)c2)C1
InChIInChI=1S/C18H28N2O/c1-5-20(6-2)17-9-10-19(12-17)13-18(21)16-8-7-14(3)15(4)11-16/h7-8,11,17H,5-6,9-10,12-13H2,1-4H3
InChIKeyKRRCRIRDZCQHFQ-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-aminopyrrolidin-1-yl)-1-(3,4-dimethylphenyl)ethanone
CID 56828796
1-(3,4-dimethylphenyl)-2-(3,4-dimethylpiperazin-1-yl)ethanone
CID 63610782
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3,4-dimethylphenyl)ethanone
CID 63150899
1-(3,4-dimethylphenyl)-2-[4-(2-hydroxyethoxy)piperidin-1-yl]ethanone
CID 82016086
2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82857026
2-[3-(diethylamino)pyrrolidin-1-yl]acetic acid;hydrochloride
CID 67009777
1-(4-chlorophenyl)-3-[3-(diethylamino)pyrrolidin-1-yl]propan-1-one
CID 63165624
1-(3-bromo-4-methoxyphenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 63165013
1-(3,4-dimethylphenyl)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 93026208
2-[3-(dimethylamino)pyrrolidin-1-yl]-1-phenylethanone
CID 63165103
1-[(3-amino-4-methylphenyl)methyl]-N,N-diethylpyrrolidin-3-amine
CID 55224176
1-(3,4-dimethylphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63635500

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)pyrrolidin-1-yl]-1-(3,4-dimethylphenyl)ethanone?
The IUPAC name of 2-[3-(diethylamino)pyrrolidin-1-yl]-1-(3,4-dimethylphenyl)ethanone (CID 63164662) is 2-[3-(diethylamino)pyrrolidin-1-yl]-1-(3,4-dimethylphenyl)ethanone.
What is the SMILES notation for 2-[3-(diethylamino)pyrrolidin-1-yl]-1-(3,4-dimethylphenyl)ethanone?
The canonical SMILES for 2-[3-(diethylamino)pyrrolidin-1-yl]-1-(3,4-dimethylphenyl)ethanone is CCN(CC)C1CCN(CC(=O)c2ccc(C)c(C)c2)C1.
What is the InChIKey of 2-[3-(diethylamino)pyrrolidin-1-yl]-1-(3,4-dimethylphenyl)ethanone?
The InChIKey is KRRCRIRDZCQHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-5-20(6-2)17-9-10-19(12-17)13-18(21)16-8-7-14(3)15(4)11-16/h7-8,11,17H,5-6,9-10,12-13H2,1-4H3.
What are the key properties of 2-[3-(diethylamino)pyrrolidin-1-yl]-1-(3,4-dimethylphenyl)ethanone?
2-[3-(diethylamino)pyrrolidin-1-yl]-1-(3,4-dimethylphenyl)ethanone has a molecular weight of 288.44 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)pyrrolidin-1-yl]-1-(3,4-dimethylphenyl)ethanone is sourced from PubChem (CID 63164662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).