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

C24H32ClN3O2 — CID 120995012

IUPAC2-(2-benzylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
SMILESCC(Oc1ccccc1Cc1ccccc1)C(=O)N1CCC(N2CCNCC2)C1.Cl
InChIInChI=1S/C24H31N3O2.ClH/c1-19(24(28)27-14-11-22(18-27)26-15-12-25-13-16-26)29-23-10-6-5-9-21(23)17-20-7-3-2-4-8-20;/h2-10,19,22,25H,11-18H2,1H3;1H
InChIKeyQXKPZFGMQIYAAO-UHFFFAOYSA-N
MW429.99 g/mol
LogP2.97
Rot. Bonds6

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

2-(2-benzylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride (PubChem CID 120995012) has the molecular formula C24H32ClN3O2 and a molecular weight of 429.99 g/mol. Its IUPAC name is 2-(2-benzylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-(2-benzylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
PubChem CID120995012
Molecular FormulaC24H32ClN3O2
Molecular Weight429.99 g/mol
Exact Mass429.22
IUPAC Name2-(2-benzylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
SMILESCC(Oc1ccccc1Cc1ccccc1)C(=O)N1CCC(N2CCNCC2)C1.Cl
InChIInChI=1S/C24H31N3O2.ClH/c1-19(24(28)27-14-11-22(18-27)26-15-12-25-13-16-26)29-23-10-6-5-9-21(23)17-20-7-3-2-4-8-20;/h2-10,19,22,25H,11-18H2,1H3;1H
InChIKeyQXKPZFGMQIYAAO-UHFFFAOYSA-N
XLogP2.97
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.99
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-benzylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 166191419
2-benzylsulfanyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
CID 120997771
3-methyl-2-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride
CID 120995506
3-(2-chlorophenyl)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
CID 120997146
(1-benzylcyclopropyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996210
2-methyl-3-(4-methylphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
CID 120994474
2-(4-fluorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995454
2-(4-methoxyphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120996072
2-(2-fluorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120996651
2-(2-methoxyphenoxy)-1-piperazin-1-ylpropan-1-one
CID 24705201
[2-(2-methoxyethoxy)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994646
2-[4-(2-methylpropoxy)phenyl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997228

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride?
The IUPAC name of 2-(2-benzylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride (CID 120995012) is 2-(2-benzylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 2-(2-benzylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for 2-(2-benzylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride is CC(Oc1ccccc1Cc1ccccc1)C(=O)N1CCC(N2CCNCC2)C1.Cl.
What is the InChIKey of 2-(2-benzylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride?
The InChIKey is QXKPZFGMQIYAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2.ClH/c1-19(24(28)27-14-11-22(18-27)26-15-12-25-13-16-26)29-23-10-6-5-9-21(23)17-20-7-3-2-4-8-20;/h2-10,19,22,25H,11-18H2,1H3;1H.
What are the key properties of 2-(2-benzylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride?
2-(2-benzylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride has a molecular weight of 429.99 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 120995012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).