2-(4-methoxyphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride

C18H28ClN3O2 — CID 120996072

IUPAC2-(4-methoxyphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
SMILESCOc1ccc(C(C)C(=O)N2CCC(N3CCNCC3)C2)cc1.Cl
InChIInChI=1S/C18H27N3O2.ClH/c1-14(15-3-5-17(23-2)6-4-15)18(22)21-10-7-16(13-21)20-11-8-19-9-12-20;/h3-6,14,16,19H,7-13H2,1-2H3;1H
InChIKeyJSTMESTZNOMDTH-UHFFFAOYSA-N
MW353.89 g/mol
LogP1.73
Rot. Bonds4

About 2-(4-methoxyphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride

2-(4-methoxyphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride (PubChem CID 120996072) has the molecular formula C18H28ClN3O2 and a molecular weight of 353.89 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
PubChem CID120996072
Molecular FormulaC18H28ClN3O2
Molecular Weight353.89 g/mol
Exact Mass353.19
IUPAC Name2-(4-methoxyphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
SMILESCOc1ccc(C(C)C(=O)N2CCC(N3CCNCC3)C2)cc1.Cl
InChIInChI=1S/C18H27N3O2.ClH/c1-14(15-3-5-17(23-2)6-4-15)18(22)21-10-7-16(13-21)20-11-8-19-9-12-20;/h3-6,14,16,19H,7-13H2,1-2H3;1H
InChIKeyJSTMESTZNOMDTH-UHFFFAOYSA-N
XLogP1.73
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenyl)-1-piperazin-1-ylpropan-1-one;hydrochloride
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3-methyl-2-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride
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1-[1-[1-(4-methoxyphenyl)ethyl]azetidin-3-yl]piperazine
CID 66203957
2-methyl-3-(4-methylphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
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(5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997914
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one
CID 119410402
2-(4-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one
CID 120824198
2,2-dicyclopropyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995474
4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-propan-2-ylbenzamide;hydrochloride
CID 120995696
2-[4-(2-methylpropoxy)phenyl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997228
1-[1-[[4-(4-methoxyphenoxy)phenyl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120968141
1-(4-aminopiperidin-1-yl)-2-(6-methoxynaphthalen-2-yl)propan-1-one;hydrochloride
CID 119373948

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride?
The IUPAC name of 2-(4-methoxyphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride (CID 120996072) is 2-(4-methoxyphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for 2-(4-methoxyphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride is COc1ccc(C(C)C(=O)N2CCC(N3CCNCC3)C2)cc1.Cl.
What is the InChIKey of 2-(4-methoxyphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride?
The InChIKey is JSTMESTZNOMDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.ClH/c1-14(15-3-5-17(23-2)6-4-15)18(22)21-10-7-16(13-21)20-11-8-19-9-12-20;/h3-6,14,16,19H,7-13H2,1-2H3;1H.
What are the key properties of 2-(4-methoxyphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride?
2-(4-methoxyphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride has a molecular weight of 353.89 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 120996072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).