1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-pyrrolidin-1-yl-4-pyridinyl)propan-1-one

C22H27ClN4O — CID 53185924

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-pyrrolidin-1-yl-4-pyridinyl)propan-1-one
SMILESO=C(CCc1ccnc(N2CCCC2)c1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H27ClN4O/c23-19-4-3-5-20(17-19)25-12-14-27(15-13-25)22(28)7-6-18-8-9-24-21(16-18)26-10-1-2-11-26/h3-5,8-9,16-17H,1-2,6-7,10-15H2
InChIKeyBTENDXXRTTVZSK-UHFFFAOYSA-N
MW398.94 g/mol
LogP3.62
Rot. Bonds5

About 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-pyrrolidin-1-yl-4-pyridinyl)propan-1-one

1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-pyrrolidin-1-yl-4-pyridinyl)propan-1-one (PubChem CID 53185924) has the molecular formula C22H27ClN4O and a molecular weight of 398.94 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-pyrrolidin-1-yl-4-pyridinyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-pyrrolidin-1-yl-4-pyridinyl)propan-1-one
PubChem CID53185924
Molecular FormulaC22H27ClN4O
Molecular Weight398.94 g/mol
Exact Mass398.19
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-pyrrolidin-1-yl-4-pyridinyl)propan-1-one
SMILESO=C(CCc1ccnc(N2CCCC2)c1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H27ClN4O/c23-19-4-3-5-20(17-19)25-12-14-27(15-13-25)22(28)7-6-18-8-9-24-21(16-18)26-10-1-2-11-26/h3-5,8-9,16-17H,1-2,6-7,10-15H2
InChIKeyBTENDXXRTTVZSK-UHFFFAOYSA-N
XLogP3.62
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-pyrrolidin-1-yl-4-pyridinyl)propan-1-one with MolForge

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Related Compounds

[2-(azepan-1-yl)-4-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 109174449
1-(4-cyclohexylpiperazin-1-yl)-3-(2-pyrrolidin-1-yl-4-pyridinyl)propan-1-one
CID 83278597
1-[4-(4-methylphenyl)piperazin-1-yl]-3-(2-morpholin-4-yl-4-pyridinyl)propan-1-one
CID 53186207
3-(3-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 122338790
3-(2-pyrrolidin-1-yl-4-pyridinyl)propanoic acid
CID 82661762
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941987
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 26696213
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-yl-4-pyridinyl)propan-1-one
CID 53186007
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 2683207
3-(3-chloro-4-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122343902
4-(3-chlorophenyl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboxamide
CID 35651816

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-pyrrolidin-1-yl-4-pyridinyl)propan-1-one?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-pyrrolidin-1-yl-4-pyridinyl)propan-1-one (CID 53185924) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-pyrrolidin-1-yl-4-pyridinyl)propan-1-one.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-pyrrolidin-1-yl-4-pyridinyl)propan-1-one?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-pyrrolidin-1-yl-4-pyridinyl)propan-1-one is O=C(CCc1ccnc(N2CCCC2)c1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-pyrrolidin-1-yl-4-pyridinyl)propan-1-one?
The InChIKey is BTENDXXRTTVZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O/c23-19-4-3-5-20(17-19)25-12-14-27(15-13-25)22(28)7-6-18-8-9-24-21(16-18)26-10-1-2-11-26/h3-5,8-9,16-17H,1-2,6-7,10-15H2.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-pyrrolidin-1-yl-4-pyridinyl)propan-1-one?
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-pyrrolidin-1-yl-4-pyridinyl)propan-1-one has a molecular weight of 398.94 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-pyrrolidin-1-yl-4-pyridinyl)propan-1-one is sourced from PubChem (CID 53185924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).