[3-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]phenyl] acetate

C22H30N2O4 — CID 108533244

IUPAC[3-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCN(C(=O)CCC3CCCCC3)CC2)c1
InChIInChI=1S/C22H30N2O4/c1-17(25)28-20-9-5-8-19(16-20)22(27)24-14-12-23(13-15-24)21(26)11-10-18-6-3-2-4-7-18/h5,8-9,16,18H,2-4,6-7,10-15H2,1H3
InChIKeyVFWYBJSJTRNPQI-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.26
Rot. Bonds5

About [3-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]phenyl] acetate

[3-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]phenyl] acetate (PubChem CID 108533244) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is [3-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]phenyl] acetate
PubChem CID108533244
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name[3-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCN(C(=O)CCC3CCCCC3)CC2)c1
InChIInChI=1S/C22H30N2O4/c1-17(25)28-20-9-5-8-19(16-20)22(27)24-14-12-23(13-15-24)21(26)11-10-18-6-3-2-4-7-18/h5,8-9,16,18H,2-4,6-7,10-15H2,1H3
InChIKeyVFWYBJSJTRNPQI-UHFFFAOYSA-N
XLogP3.26
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543486
[3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543536
3-cyclohexyl-1-[4-[3-(1,3-thiazol-4-ylmethoxy)benzoyl]piperazin-1-yl]propan-1-one
CID 55915816
[3-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543500
[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543185
[3-[4-[3-(4-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926777
[3-[4-[3-(2-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926769
[3-[4-[3-(3-methylphenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926770
[3-(4-methylpiperazine-1-carbonyl)phenyl] acetate
CID 17308715
[3-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543540
[3-[4-[(E)-3-cyclohexylprop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926902
[3-[4-[2-(2-bromophenyl)acetyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926757

Frequently Asked Questions

What is the IUPAC name of [3-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]phenyl] acetate (CID 108533244) is [3-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)N2CCN(C(=O)CCC3CCCCC3)CC2)c1.
What is the InChIKey of [3-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]phenyl] acetate?
The InChIKey is VFWYBJSJTRNPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-17(25)28-20-9-5-8-19(16-20)22(27)24-14-12-23(13-15-24)21(26)11-10-18-6-3-2-4-7-18/h5,8-9,16,18H,2-4,6-7,10-15H2,1H3.
What are the key properties of [3-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]phenyl] acetate?
[3-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]phenyl] acetate has a molecular weight of 386.49 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108533244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).