1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(4-phenylphenyl)guanidine

C21H22N6 — CID 25054970

IUPAC1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(4-phenylphenyl)guanidine
SMILESCc1cncn1CCC/N=C(\NC#N)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H22N6/c1-17-14-23-16-27(17)13-5-12-24-21(25-15-22)26-20-10-8-19(9-11-20)18-6-3-2-4-7-18/h2-4,6-11,14,16H,5,12-13H2,1H3,(H2,24,25,26)
InChIKeyAKIDTQDSZDLNDB-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.79
Rot. Bonds6

About 1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(4-phenylphenyl)guanidine

1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(4-phenylphenyl)guanidine (PubChem CID 25054970) has the molecular formula C21H22N6 and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(4-phenylphenyl)guanidine.

Molecular Properties

Compound Name1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(4-phenylphenyl)guanidine
PubChem CID25054970
Molecular FormulaC21H22N6
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(4-phenylphenyl)guanidine
SMILESCc1cncn1CCC/N=C(\NC#N)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H22N6/c1-17-14-23-16-27(17)13-5-12-24-21(25-15-22)26-20-10-8-19(9-11-20)18-6-3-2-4-7-18/h2-4,6-11,14,16H,5,12-13H2,1H3,(H2,24,25,26)
InChIKeyAKIDTQDSZDLNDB-UHFFFAOYSA-N
XLogP3.79
TPSA78.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(4-phenylphenyl)guanidine 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 1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(4-phenylphenyl)guanidine?
The IUPAC name of 1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(4-phenylphenyl)guanidine (CID 25054970) is 1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(4-phenylphenyl)guanidine.
What is the SMILES notation for 1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(4-phenylphenyl)guanidine?
The canonical SMILES for 1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(4-phenylphenyl)guanidine is Cc1cncn1CCC/N=C(\NC#N)Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(4-phenylphenyl)guanidine?
The InChIKey is AKIDTQDSZDLNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6/c1-17-14-23-16-27(17)13-5-12-24-21(25-15-22)26-20-10-8-19(9-11-20)18-6-3-2-4-7-18/h2-4,6-11,14,16H,5,12-13H2,1H3,(H2,24,25,26).
What are the key properties of 1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(4-phenylphenyl)guanidine?
1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(4-phenylphenyl)guanidine has a molecular weight of 358.45 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(4-phenylphenyl)guanidine is sourced from PubChem (CID 25054970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).