2,6-bis(imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol

C22H30N4O — CID 73427242

IUPAC2,6-bis(imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(Cn2ccnc2)c(O)c(Cn2ccnc2)c1
InChIInChI=1S/C22H30N4O/c1-21(2,3)14-22(4,5)19-10-17(12-25-8-6-23-15-25)20(27)18(11-19)13-26-9-7-24-16-26/h6-11,15-16,27H,12-14H2,1-5H3
InChIKeyPCIJWPBOCDNTJF-UHFFFAOYSA-N
MW366.51 g/mol
LogP4.60
Rot. Bonds6

About 2,6-bis(imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol

2,6-bis(imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 73427242) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 2,6-bis(imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2,6-bis(imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID73427242
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name2,6-bis(imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(Cn2ccnc2)c(O)c(Cn2ccnc2)c1
InChIInChI=1S/C22H30N4O/c1-21(2,3)14-22(4,5)19-10-17(12-25-8-6-23-15-25)20(27)18(11-19)13-26-9-7-24-16-26/h6-11,15-16,27H,12-14H2,1-5H3
InChIKeyPCIJWPBOCDNTJF-UHFFFAOYSA-N
XLogP4.60
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2,6-bis(imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2,6-bis(imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 73427242) is 2,6-bis(imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2,6-bis(imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2,6-bis(imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1cc(Cn2ccnc2)c(O)c(Cn2ccnc2)c1.
What is the InChIKey of 2,6-bis(imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is PCIJWPBOCDNTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-21(2,3)14-22(4,5)19-10-17(12-25-8-6-23-15-25)20(27)18(11-19)13-26-9-7-24-16-26/h6-11,15-16,27H,12-14H2,1-5H3.
What are the key properties of 2,6-bis(imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
2,6-bis(imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 366.51 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 73427242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).