[4-(4-chlorophenyl)piperazin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone

C22H23ClN2O2 — CID 1070449

IUPAC[4-(4-chlorophenyl)piperazin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
SMILESCC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C22H23ClN2O2/c1-22(2,27)12-11-17-3-5-18(6-4-17)21(26)25-15-13-24(14-16-25)20-9-7-19(23)8-10-20/h3-10,27H,13-16H2,1-2H3
InChIKeyFTJHLTRVEPTCNS-UHFFFAOYSA-N
MW382.89 g/mol
LogP3.42
Rot. Bonds2

About [4-(4-chlorophenyl)piperazin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone

[4-(4-chlorophenyl)piperazin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone (PubChem CID 1070449) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is [4-(4-chlorophenyl)piperazin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)piperazin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
PubChem CID1070449
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC Name[4-(4-chlorophenyl)piperazin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
SMILESCC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C22H23ClN2O2/c1-22(2,27)12-11-17-3-5-18(6-4-17)21(26)25-15-13-24(14-16-25)20-9-7-19(23)8-10-20/h3-10,27H,13-16H2,1-2H3
InChIKeyFTJHLTRVEPTCNS-UHFFFAOYSA-N
XLogP3.42
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(4-chlorophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 2169854
[4-(4-chlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 873857
4-(4-chlorophenyl)-2-methylbut-3-yn-2-ol
CID 11735713
2-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid
CID 22399353
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 2994878
1-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 3680379
(4-benzylpiperazin-4-ium-1-yl)-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
CID 6982704
N-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-4-chlorobenzenesulfonamide
CID 1056916
[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 133126113
3-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]prop-2-yn-1-one
CID 122421205
[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 77092953
[4-(4-chlorobenzoyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 110802860

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)piperazin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone?
The IUPAC name of [4-(4-chlorophenyl)piperazin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone (CID 1070449) is [4-(4-chlorophenyl)piperazin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone.
What is the SMILES notation for [4-(4-chlorophenyl)piperazin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone?
The canonical SMILES for [4-(4-chlorophenyl)piperazin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone is CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of [4-(4-chlorophenyl)piperazin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone?
The InChIKey is FTJHLTRVEPTCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2/c1-22(2,27)12-11-17-3-5-18(6-4-17)21(26)25-15-13-24(14-16-25)20-9-7-19(23)8-10-20/h3-10,27H,13-16H2,1-2H3.
What are the key properties of [4-(4-chlorophenyl)piperazin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone?
[4-(4-chlorophenyl)piperazin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone has a molecular weight of 382.89 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)piperazin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone is sourced from PubChem (CID 1070449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).