1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride

C18H27ClN2O3 — CID 119700981

IUPAC1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride
SMILESCOc1ccc(C2CCCN2C(=O)CC2CCCN2)cc1OC.Cl
InChIInChI=1S/C18H26N2O3.ClH/c1-22-16-8-7-13(11-17(16)23-2)15-6-4-10-20(15)18(21)12-14-5-3-9-19-14;/h7-8,11,14-15,19H,3-6,9-10,12H2,1-2H3;1H
InChIKeyNOHUZCSZQCAPLY-UHFFFAOYSA-N
MW354.88 g/mol
LogP2.93
Rot. Bonds5

About 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride

1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride (PubChem CID 119700981) has the molecular formula C18H27ClN2O3 and a molecular weight of 354.88 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride
PubChem CID119700981
Molecular FormulaC18H27ClN2O3
Molecular Weight354.88 g/mol
Exact Mass354.17
IUPAC Name1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride
SMILESCOc1ccc(C2CCCN2C(=O)CC2CCCN2)cc1OC.Cl
InChIInChI=1S/C18H26N2O3.ClH/c1-22-16-8-7-13(11-17(16)23-2)15-6-4-10-20(15)18(21)12-14-5-3-9-19-14;/h7-8,11,14-15,19H,3-6,9-10,12H2,1-2H3;1H
InChIKeyNOHUZCSZQCAPLY-UHFFFAOYSA-N
XLogP2.93
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119935933
1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119700018
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 119700970
3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 119700980
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 18147717
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 46420243
1-[2-(4-chlorophenyl)azepan-1-yl]-2-pyrrolidin-2-ylethanone
CID 119792751
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
CID 18147710
4-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 18147688
3-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 42936282
2-(3,5-dichlorophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 78846443

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride (CID 119700981) is 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride is COc1ccc(C2CCCN2C(=O)CC2CCCN2)cc1OC.Cl.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride?
The InChIKey is NOHUZCSZQCAPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3.ClH/c1-22-16-8-7-13(11-17(16)23-2)15-6-4-10-20(15)18(21)12-14-5-3-9-19-14;/h7-8,11,14-15,19H,3-6,9-10,12H2,1-2H3;1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride?
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride has a molecular weight of 354.88 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride is sourced from PubChem (CID 119700981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).