1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-cyclohexylurea

C27H36ClN5O2 — CID 139814795

IUPAC1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-cyclohexylurea
SMILESCC(C)(C)CC(C)(C)c1cc(NC(=O)NC2CCCCC2)c(O)c(-n2nc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C27H36ClN5O2/c1-26(2,3)16-27(4,5)17-13-22(30-25(35)29-19-9-7-6-8-10-19)24(34)23(14-17)33-31-20-12-11-18(28)15-21(20)32-33/h11-15,19,34H,6-10,16H2,1-5H3,(H2,29,30,35)
InChIKeyYDZPEIQJVOMEQV-UHFFFAOYSA-N
MW498.07 g/mol
LogP6.95
Rot. Bonds5

About 1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-cyclohexylurea

1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-cyclohexylurea (PubChem CID 139814795) has the molecular formula C27H36ClN5O2 and a molecular weight of 498.07 g/mol. Its IUPAC name is 1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-cyclohexylurea
PubChem CID139814795
Molecular FormulaC27H36ClN5O2
Molecular Weight498.07 g/mol
Exact Mass497.26
IUPAC Name1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-cyclohexylurea
SMILESCC(C)(C)CC(C)(C)c1cc(NC(=O)NC2CCCCC2)c(O)c(-n2nc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C27H36ClN5O2/c1-26(2,3)16-27(4,5)17-13-22(30-25(35)29-19-9-7-6-8-10-19)24(34)23(14-17)33-31-20-12-11-18(28)15-21(20)32-33/h11-15,19,34H,6-10,16H2,1-5H3,(H2,29,30,35)
InChIKeyYDZPEIQJVOMEQV-UHFFFAOYSA-N
XLogP6.95
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.07
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-cyclohexylurea?
The IUPAC name of 1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-cyclohexylurea (CID 139814795) is 1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-cyclohexylurea?
The canonical SMILES for 1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-cyclohexylurea is CC(C)(C)CC(C)(C)c1cc(NC(=O)NC2CCCCC2)c(O)c(-n2nc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-cyclohexylurea?
The InChIKey is YDZPEIQJVOMEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN5O2/c1-26(2,3)16-27(4,5)17-13-22(30-25(35)29-19-9-7-6-8-10-19)24(34)23(14-17)33-31-20-12-11-18(28)15-21(20)32-33/h11-15,19,34H,6-10,16H2,1-5H3,(H2,29,30,35).
What are the key properties of 1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-cyclohexylurea?
1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-cyclohexylurea has a molecular weight of 498.07 g/mol, XLogP of 6.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-cyclohexylurea is sourced from PubChem (CID 139814795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).