benzotriazol-1-yl 4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]benzoate

C29H37N5O2 — CID 22713169

IUPACbenzotriazol-1-yl 4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]benzoate
SMILESO=C(On1nnc2ccccc21)c1ccc(N2CCN(C3CCC(C4CCCCC4)CC3)CC2)cc1
InChIInChI=1S/C29H37N5O2/c35-29(36-34-28-9-5-4-8-27(28)30-31-34)24-12-16-26(17-13-24)33-20-18-32(19-21-33)25-14-10-23(11-15-25)22-6-2-1-3-7-22/h4-5,8-9,12-13,16-17,22-23,25H,1-3,6-7,10-11,14-15,18-21H2
InChIKeyHIXGPHFXJYHUBC-UHFFFAOYSA-N
MW487.65 g/mol
LogP4.96
Rot. Bonds5

About benzotriazol-1-yl 4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]benzoate

benzotriazol-1-yl 4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]benzoate (PubChem CID 22713169) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]benzoate
PubChem CID22713169
Molecular FormulaC29H37N5O2
Molecular Weight487.65 g/mol
Exact Mass487.29
IUPAC Namebenzotriazol-1-yl 4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]benzoate
SMILESO=C(On1nnc2ccccc21)c1ccc(N2CCN(C3CCC(C4CCCCC4)CC3)CC2)cc1
InChIInChI=1S/C29H37N5O2/c35-29(36-34-28-9-5-4-8-27(28)30-31-34)24-12-16-26(17-13-24)33-20-18-32(19-21-33)25-14-10-23(11-15-25)22-6-2-1-3-7-22/h4-5,8-9,12-13,16-17,22-23,25H,1-3,6-7,10-11,14-15,18-21H2
InChIKeyHIXGPHFXJYHUBC-UHFFFAOYSA-N
XLogP4.96
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]benzoate (CID 22713169) is benzotriazol-1-yl 4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]benzoate is O=C(On1nnc2ccccc21)c1ccc(N2CCN(C3CCC(C4CCCCC4)CC3)CC2)cc1.
What is the InChIKey of benzotriazol-1-yl 4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]benzoate?
The InChIKey is HIXGPHFXJYHUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O2/c35-29(36-34-28-9-5-4-8-27(28)30-31-34)24-12-16-26(17-13-24)33-20-18-32(19-21-33)25-14-10-23(11-15-25)22-6-2-1-3-7-22/h4-5,8-9,12-13,16-17,22-23,25H,1-3,6-7,10-11,14-15,18-21H2.
What are the key properties of benzotriazol-1-yl 4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]benzoate?
benzotriazol-1-yl 4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]benzoate has a molecular weight of 487.65 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 22713169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).