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

C35H41N5O2 — CID 22492936

IUPACbenzotriazol-1-yl 4-[4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]phenyl]benzoate
SMILESO=C(On1nnc2ccccc21)c1ccc(-c2ccc(N3CCN(C4CCC(C5CCCCC5)CC4)CC3)cc2)cc1
InChIInChI=1S/C35H41N5O2/c41-35(42-40-34-9-5-4-8-33(34)36-37-40)30-12-10-27(11-13-30)29-16-20-32(21-17-29)39-24-22-38(23-25-39)31-18-14-28(15-19-31)26-6-2-1-3-7-26/h4-5,8-13,16-17,20-21,26,28,31H,1-3,6-7,14-15,18-19,22-25H2
InChIKeyIAOLNFGMKZSGQU-UHFFFAOYSA-N
MW563.75 g/mol
LogP6.63
Rot. Bonds6

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

benzotriazol-1-yl 4-[4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]phenyl]benzoate (PubChem CID 22492936) has the molecular formula C35H41N5O2 and a molecular weight of 563.75 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]phenyl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]phenyl]benzoate
PubChem CID22492936
Molecular FormulaC35H41N5O2
Molecular Weight563.75 g/mol
Exact Mass563.33
IUPAC Namebenzotriazol-1-yl 4-[4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]phenyl]benzoate
SMILESO=C(On1nnc2ccccc21)c1ccc(-c2ccc(N3CCN(C4CCC(C5CCCCC5)CC4)CC3)cc2)cc1
InChIInChI=1S/C35H41N5O2/c41-35(42-40-34-9-5-4-8-33(34)36-37-40)30-12-10-27(11-13-30)29-16-20-32(21-17-29)39-24-22-38(23-25-39)31-18-14-28(15-19-31)26-6-2-1-3-7-26/h4-5,8-13,16-17,20-21,26,28,31H,1-3,6-7,14-15,18-19,22-25H2
InChIKeyIAOLNFGMKZSGQU-UHFFFAOYSA-N
XLogP6.63
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.75
LogP ≤ 56.63
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-(4-cyclohexylcyclohexyl)piperazin-1-yl]phenyl]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]phenyl]benzoate (CID 22492936) is benzotriazol-1-yl 4-[4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]phenyl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]phenyl]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]phenyl]benzoate is O=C(On1nnc2ccccc21)c1ccc(-c2ccc(N3CCN(C4CCC(C5CCCCC5)CC4)CC3)cc2)cc1.
What is the InChIKey of benzotriazol-1-yl 4-[4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]phenyl]benzoate?
The InChIKey is IAOLNFGMKZSGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O2/c41-35(42-40-34-9-5-4-8-33(34)36-37-40)30-12-10-27(11-13-30)29-16-20-32(21-17-29)39-24-22-38(23-25-39)31-18-14-28(15-19-31)26-6-2-1-3-7-26/h4-5,8-13,16-17,20-21,26,28,31H,1-3,6-7,14-15,18-19,22-25H2.
What are the key properties of benzotriazol-1-yl 4-[4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]phenyl]benzoate?
benzotriazol-1-yl 4-[4-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]phenyl]benzoate has a molecular weight of 563.75 g/mol, XLogP of 6.63, 6 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-(4-cyclohexylcyclohexyl)piperazin-1-yl]phenyl]benzoate is sourced from PubChem (CID 22492936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).