3-[4-(4-cyclohexylphenyl)piperazine-1-carbonyl]benzoate

C24H27N2O3- — CID 2051794

IUPAC3-[4-(4-cyclohexylphenyl)piperazine-1-carbonyl]benzoate
SMILESO=C([O-])c1cccc(C(=O)N2CCN(c3ccc(C4CCCCC4)cc3)CC2)c1
InChIInChI=1S/C24H28N2O3/c27-23(20-7-4-8-21(17-20)24(28)29)26-15-13-25(14-16-26)22-11-9-19(10-12-22)18-5-2-1-3-6-18/h4,7-12,17-18H,1-3,5-6,13-16H2,(H,28,29)/p-1
InChIKeyFCZHXCMBEFVABU-UHFFFAOYSA-M
MW391.49 g/mol
LogP3.06
Rot. Bonds4

About 3-[4-(4-cyclohexylphenyl)piperazine-1-carbonyl]benzoate

3-[4-(4-cyclohexylphenyl)piperazine-1-carbonyl]benzoate (PubChem CID 2051794) has the molecular formula C24H27N2O3- and a molecular weight of 391.49 g/mol. Its IUPAC name is 3-[4-(4-cyclohexylphenyl)piperazine-1-carbonyl]benzoate.

Molecular Properties

Compound Name3-[4-(4-cyclohexylphenyl)piperazine-1-carbonyl]benzoate
PubChem CID2051794
Molecular FormulaC24H27N2O3-
Molecular Weight391.49 g/mol
Exact Mass391.20
IUPAC Name3-[4-(4-cyclohexylphenyl)piperazine-1-carbonyl]benzoate
SMILESO=C([O-])c1cccc(C(=O)N2CCN(c3ccc(C4CCCCC4)cc3)CC2)c1
InChIInChI=1S/C24H28N2O3/c27-23(20-7-4-8-21(17-20)24(28)29)26-15-13-25(14-16-26)22-11-9-19(10-12-22)18-5-2-1-3-6-18/h4,7-12,17-18H,1-3,5-6,13-16H2,(H,28,29)/p-1
InChIKeyFCZHXCMBEFVABU-UHFFFAOYSA-M
XLogP3.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(4-cyclohexylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 46562920
3-[4-(1,3-benzodioxol-5-yl)piperazine-1-carbonyl]benzoate
CID 2051749
[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-pyrrolidin-1-ylmethanone
CID 109051662
N-cyclohexyl-3-(4-phenylpiperazine-1-carbonyl)benzamide
CID 109052171
[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-(3-fluorophenyl)methanone
CID 22830682
2-chloro-1-[4-(4-cyclohexylphenyl)piperazin-1-yl]ethanone
CID 4741331
(4-cyclohexylphenyl)-pyrrolidin-1-ylmethanone
CID 78791688
3-[4-(4-cyclohexylphenyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051787
1-[4-(4-cyclohexylbenzoyl)piperazin-1-yl]ethanone
CID 110761379
(3-methylphenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078901
(3-fluorophenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078904
4-(4-cyclohexylphenyl)piperazine-1-carbothioamide
CID 2051783

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyclohexylphenyl)piperazine-1-carbonyl]benzoate?
The IUPAC name of 3-[4-(4-cyclohexylphenyl)piperazine-1-carbonyl]benzoate (CID 2051794) is 3-[4-(4-cyclohexylphenyl)piperazine-1-carbonyl]benzoate.
What is the SMILES notation for 3-[4-(4-cyclohexylphenyl)piperazine-1-carbonyl]benzoate?
The canonical SMILES for 3-[4-(4-cyclohexylphenyl)piperazine-1-carbonyl]benzoate is O=C([O-])c1cccc(C(=O)N2CCN(c3ccc(C4CCCCC4)cc3)CC2)c1.
What is the InChIKey of 3-[4-(4-cyclohexylphenyl)piperazine-1-carbonyl]benzoate?
The InChIKey is FCZHXCMBEFVABU-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H28N2O3/c27-23(20-7-4-8-21(17-20)24(28)29)26-15-13-25(14-16-26)22-11-9-19(10-12-22)18-5-2-1-3-6-18/h4,7-12,17-18H,1-3,5-6,13-16H2,(H,28,29)/p-1.
What are the key properties of 3-[4-(4-cyclohexylphenyl)piperazine-1-carbonyl]benzoate?
3-[4-(4-cyclohexylphenyl)piperazine-1-carbonyl]benzoate has a molecular weight of 391.49 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyclohexylphenyl)piperazine-1-carbonyl]benzoate is sourced from PubChem (CID 2051794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).