2-[4-(2-methylpropoxy)phenyl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone

C20H31N3O2 — CID 120997228

IUPAC2-[4-(2-methylpropoxy)phenyl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
SMILESCC(C)COc1ccc(CC(=O)N2CCC(N3CCNCC3)C2)cc1
InChIInChI=1S/C20H31N3O2/c1-16(2)15-25-19-5-3-17(4-6-19)13-20(24)23-10-7-18(14-23)22-11-8-21-9-12-22/h3-6,16,18,21H,7-15H2,1-2H3
InChIKeyLILREYCMTQTVAL-UHFFFAOYSA-N
MW345.49 g/mol
LogP1.77
Rot. Bonds6

About 2-[4-(2-methylpropoxy)phenyl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone

2-[4-(2-methylpropoxy)phenyl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone (PubChem CID 120997228) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 2-[4-(2-methylpropoxy)phenyl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(2-methylpropoxy)phenyl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
PubChem CID120997228
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name2-[4-(2-methylpropoxy)phenyl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
SMILESCC(C)COc1ccc(CC(=O)N2CCC(N3CCNCC3)C2)cc1
InChIInChI=1S/C20H31N3O2/c1-16(2)15-25-19-5-3-17(4-6-19)13-20(24)23-10-7-18(14-23)22-11-8-21-9-12-22/h3-6,16,18,21H,7-15H2,1-2H3
InChIKeyLILREYCMTQTVAL-UHFFFAOYSA-N
XLogP1.77
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-methylpropoxy)phenyl]-1-(3-methylpyrrolidin-1-yl)ethanone
CID 86896685
2-(4-fluorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995454
2-(4-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997837
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[4-(2-methylpropoxy)phenyl]ethanone
CID 119645678
3-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride
CID 120995440
2-(3-methyl-4-propan-2-ylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997821
2-[4-(2-methylpropoxy)phenyl]-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride
CID 120823134
2-(3,4-dichlorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995158
1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethanone
CID 120996197
1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 120996743
2-[4-[2-[4-(2-methylpropoxy)phenyl]acetyl]morpholin-2-yl]acetic acid
CID 119247660
2-(4-fluorophenyl)-1-(3-piperazin-1-ylazetidin-1-yl)ethanone
CID 66195575

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropoxy)phenyl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[4-(2-methylpropoxy)phenyl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone (CID 120997228) is 2-[4-(2-methylpropoxy)phenyl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(2-methylpropoxy)phenyl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[4-(2-methylpropoxy)phenyl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone is CC(C)COc1ccc(CC(=O)N2CCC(N3CCNCC3)C2)cc1.
What is the InChIKey of 2-[4-(2-methylpropoxy)phenyl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone?
The InChIKey is LILREYCMTQTVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-16(2)15-25-19-5-3-17(4-6-19)13-20(24)23-10-7-18(14-23)22-11-8-21-9-12-22/h3-6,16,18,21H,7-15H2,1-2H3.
What are the key properties of 2-[4-(2-methylpropoxy)phenyl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone?
2-[4-(2-methylpropoxy)phenyl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone has a molecular weight of 345.49 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropoxy)phenyl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 120997228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).