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

C31H35N5O2 — CID 22492857

IUPACbenzotriazol-1-yl 4-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]benzoate
SMILESCC1(C)CCC(N2CCN(c3ccc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)cc3)CC2)CC1
InChIInChI=1S/C31H35N5O2/c1-31(2)17-15-27(16-18-31)35-21-19-34(20-22-35)26-13-11-24(12-14-26)23-7-9-25(10-8-23)30(37)38-36-29-6-4-3-5-28(29)32-33-36/h3-14,27H,15-22H2,1-2H3
InChIKeyJPZWCIITESKLSX-UHFFFAOYSA-N
MW509.65 g/mol
LogP5.46
Rot. Bonds5

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

benzotriazol-1-yl 4-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]benzoate (PubChem CID 22492857) has the molecular formula C31H35N5O2 and a molecular weight of 509.65 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]benzoate
PubChem CID22492857
Molecular FormulaC31H35N5O2
Molecular Weight509.65 g/mol
Exact Mass509.28
IUPAC Namebenzotriazol-1-yl 4-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]benzoate
SMILESCC1(C)CCC(N2CCN(c3ccc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)cc3)CC2)CC1
InChIInChI=1S/C31H35N5O2/c1-31(2)17-15-27(16-18-31)35-21-19-34(20-22-35)26-13-11-24(12-14-26)23-7-9-25(10-8-23)30(37)38-36-29-6-4-3-5-28(29)32-33-36/h3-14,27H,15-22H2,1-2H3
InChIKeyJPZWCIITESKLSX-UHFFFAOYSA-N
XLogP5.46
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 55.46
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-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]benzoate (CID 22492857) is benzotriazol-1-yl 4-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]benzoate is CC1(C)CCC(N2CCN(c3ccc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)cc3)CC2)CC1.
What is the InChIKey of benzotriazol-1-yl 4-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]benzoate?
The InChIKey is JPZWCIITESKLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O2/c1-31(2)17-15-27(16-18-31)35-21-19-34(20-22-35)26-13-11-24(12-14-26)23-7-9-25(10-8-23)30(37)38-36-29-6-4-3-5-28(29)32-33-36/h3-14,27H,15-22H2,1-2H3.
What are the key properties of benzotriazol-1-yl 4-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]benzoate?
benzotriazol-1-yl 4-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]benzoate has a molecular weight of 509.65 g/mol, XLogP of 5.46, 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-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]benzoate is sourced from PubChem (CID 22492857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).