2-(2-hydroxyphenyl)-1,3-bis(4-methylphenyl)guanidine

C21H21N3O — CID 45033846

IUPAC2-(2-hydroxyphenyl)-1,3-bis(4-methylphenyl)guanidine
SMILESCc1ccc(NC(=Nc2ccccc2O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C21H21N3O/c1-15-7-11-17(12-8-15)22-21(23-18-13-9-16(2)10-14-18)24-19-5-3-4-6-20(19)25/h3-14,25H,1-2H3,(H2,22,23,24)
InChIKeyQYXDFNCBYQGCLF-UHFFFAOYSA-N
MW331.42 g/mol
LogP5.22
Rot. Bonds3

About 2-(2-hydroxyphenyl)-1,3-bis(4-methylphenyl)guanidine

2-(2-hydroxyphenyl)-1,3-bis(4-methylphenyl)guanidine (PubChem CID 45033846) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-(2-hydroxyphenyl)-1,3-bis(4-methylphenyl)guanidine.

Molecular Properties

Compound Name2-(2-hydroxyphenyl)-1,3-bis(4-methylphenyl)guanidine
PubChem CID45033846
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name2-(2-hydroxyphenyl)-1,3-bis(4-methylphenyl)guanidine
SMILESCc1ccc(NC(=Nc2ccccc2O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C21H21N3O/c1-15-7-11-17(12-8-15)22-21(23-18-13-9-16(2)10-14-18)24-19-5-3-4-6-20(19)25/h3-14,25H,1-2H3,(H2,22,23,24)
InChIKeyQYXDFNCBYQGCLF-UHFFFAOYSA-N
XLogP5.22
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyphenyl)-1,3-bis(4-methylphenyl)guanidine?
The IUPAC name of 2-(2-hydroxyphenyl)-1,3-bis(4-methylphenyl)guanidine (CID 45033846) is 2-(2-hydroxyphenyl)-1,3-bis(4-methylphenyl)guanidine.
What is the SMILES notation for 2-(2-hydroxyphenyl)-1,3-bis(4-methylphenyl)guanidine?
The canonical SMILES for 2-(2-hydroxyphenyl)-1,3-bis(4-methylphenyl)guanidine is Cc1ccc(NC(=Nc2ccccc2O)Nc2ccc(C)cc2)cc1.
What is the InChIKey of 2-(2-hydroxyphenyl)-1,3-bis(4-methylphenyl)guanidine?
The InChIKey is QYXDFNCBYQGCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-15-7-11-17(12-8-15)22-21(23-18-13-9-16(2)10-14-18)24-19-5-3-4-6-20(19)25/h3-14,25H,1-2H3,(H2,22,23,24).
What are the key properties of 2-(2-hydroxyphenyl)-1,3-bis(4-methylphenyl)guanidine?
2-(2-hydroxyphenyl)-1,3-bis(4-methylphenyl)guanidine has a molecular weight of 331.42 g/mol, XLogP of 5.22, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyphenyl)-1,3-bis(4-methylphenyl)guanidine is sourced from PubChem (CID 45033846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).