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

C33H39N5O2 — CID 22492891

IUPACbenzotriazol-1-yl 4-[4-[4-(4-tert-butylcyclohexyl)piperazin-1-yl]phenyl]benzoate
SMILESCC(C)(C)C1CCC(N2CCN(c3ccc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)cc3)CC2)CC1
InChIInChI=1S/C33H39N5O2/c1-33(2,3)27-14-18-29(19-15-27)37-22-20-36(21-23-37)28-16-12-25(13-17-28)24-8-10-26(11-9-24)32(39)40-38-31-7-5-4-6-30(31)34-35-38/h4-13,16-17,27,29H,14-15,18-23H2,1-3H3
InChIKeyHCGSEVAZBDLHPQ-UHFFFAOYSA-N
MW537.71 g/mol
LogP6.09
Rot. Bonds5

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

benzotriazol-1-yl 4-[4-[4-(4-tert-butylcyclohexyl)piperazin-1-yl]phenyl]benzoate (PubChem CID 22492891) has the molecular formula C33H39N5O2 and a molecular weight of 537.71 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[4-[4-(4-tert-butylcyclohexyl)piperazin-1-yl]phenyl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[4-[4-(4-tert-butylcyclohexyl)piperazin-1-yl]phenyl]benzoate
PubChem CID22492891
Molecular FormulaC33H39N5O2
Molecular Weight537.71 g/mol
Exact Mass537.31
IUPAC Namebenzotriazol-1-yl 4-[4-[4-(4-tert-butylcyclohexyl)piperazin-1-yl]phenyl]benzoate
SMILESCC(C)(C)C1CCC(N2CCN(c3ccc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)cc3)CC2)CC1
InChIInChI=1S/C33H39N5O2/c1-33(2,3)27-14-18-29(19-15-27)37-22-20-36(21-23-37)28-16-12-25(13-17-28)24-8-10-26(11-9-24)32(39)40-38-31-7-5-4-6-30(31)34-35-38/h4-13,16-17,27,29H,14-15,18-23H2,1-3H3
InChIKeyHCGSEVAZBDLHPQ-UHFFFAOYSA-N
XLogP6.09
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.71
LogP ≤ 56.09
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-tert-butylcyclohexyl)piperazin-1-yl]phenyl]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[4-[4-(4-tert-butylcyclohexyl)piperazin-1-yl]phenyl]benzoate (CID 22492891) is benzotriazol-1-yl 4-[4-[4-(4-tert-butylcyclohexyl)piperazin-1-yl]phenyl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[4-[4-(4-tert-butylcyclohexyl)piperazin-1-yl]phenyl]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[4-[4-(4-tert-butylcyclohexyl)piperazin-1-yl]phenyl]benzoate is CC(C)(C)C1CCC(N2CCN(c3ccc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)cc3)CC2)CC1.
What is the InChIKey of benzotriazol-1-yl 4-[4-[4-(4-tert-butylcyclohexyl)piperazin-1-yl]phenyl]benzoate?
The InChIKey is HCGSEVAZBDLHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O2/c1-33(2,3)27-14-18-29(19-15-27)37-22-20-36(21-23-37)28-16-12-25(13-17-28)24-8-10-26(11-9-24)32(39)40-38-31-7-5-4-6-30(31)34-35-38/h4-13,16-17,27,29H,14-15,18-23H2,1-3H3.
What are the key properties of benzotriazol-1-yl 4-[4-[4-(4-tert-butylcyclohexyl)piperazin-1-yl]phenyl]benzoate?
benzotriazol-1-yl 4-[4-[4-(4-tert-butylcyclohexyl)piperazin-1-yl]phenyl]benzoate has a molecular weight of 537.71 g/mol, XLogP of 6.09, 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-(4-tert-butylcyclohexyl)piperazin-1-yl]phenyl]benzoate is sourced from PubChem (CID 22492891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).