2-(3,4-dimethoxyphenyl)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride

C20H32ClN3O3 — CID 120997129

IUPAC2-(3,4-dimethoxyphenyl)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
SMILESCOc1ccc(C(C)(C)C(=O)N2CCC(N3CCNCC3)C2)cc1OC.Cl
InChIInChI=1S/C20H31N3O3.ClH/c1-20(2,15-5-6-17(25-3)18(13-15)26-4)19(24)23-10-7-16(14-23)22-11-8-21-9-12-22;/h5-6,13,16,21H,7-12,14H2,1-4H3;1H
InChIKeyQKMFMGIOJAEYKC-UHFFFAOYSA-N
MW397.95 g/mol
LogP1.91
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride

2-(3,4-dimethoxyphenyl)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride (PubChem CID 120997129) has the molecular formula C20H32ClN3O3 and a molecular weight of 397.95 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
PubChem CID120997129
Molecular FormulaC20H32ClN3O3
Molecular Weight397.95 g/mol
Exact Mass397.21
IUPAC Name2-(3,4-dimethoxyphenyl)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
SMILESCOc1ccc(C(C)(C)C(=O)N2CCC(N3CCNCC3)C2)cc1OC.Cl
InChIInChI=1S/C20H31N3O3.ClH/c1-20(2,15-5-6-17(25-3)18(13-15)26-4)19(24)23-10-7-16(14-23)22-11-8-21-9-12-22;/h5-6,13,16,21H,7-12,14H2,1-4H3;1H
InChIKeyQKMFMGIOJAEYKC-UHFFFAOYSA-N
XLogP1.91
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120996904
2-methyl-2-(4-nitrophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120995254
(3-piperazin-1-ylpyrrolidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 120997118
2,2-dimethyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120996566
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride
CID 119593723
1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethanone
CID 120996197
(4,5-dichloro-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996486
4-methoxy-3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide;hydrochloride
CID 120994866
(3-methoxy-5-methylthiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995788
(4-bromo-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994588
2-(4-fluorophenoxy)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
CID 120997590
(4-methoxy-1-phenylpyrazol-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120994712

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride (CID 120997129) is 2-(3,4-dimethoxyphenyl)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride is COc1ccc(C(C)(C)C(=O)N2CCC(N3CCNCC3)C2)cc1OC.Cl.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride?
The InChIKey is QKMFMGIOJAEYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3.ClH/c1-20(2,15-5-6-17(25-3)18(13-15)26-4)19(24)23-10-7-16(14-23)22-11-8-21-9-12-22;/h5-6,13,16,21H,7-12,14H2,1-4H3;1H.
What are the key properties of 2-(3,4-dimethoxyphenyl)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride?
2-(3,4-dimethoxyphenyl)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride has a molecular weight of 397.95 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 120997129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).