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

C17H22N6 — CID 25054968

IUPAC1-cyano-3-(3,4-dimethylphenyl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine
SMILESCc1ccc(N/C(=N/CCCn2cncc2C)NC#N)cc1C
InChIInChI=1S/C17H22N6/c1-13-5-6-16(9-14(13)2)22-17(21-11-18)20-7-4-8-23-12-19-10-15(23)3/h5-6,9-10,12H,4,7-8H2,1-3H3,(H2,20,21,22)
InChIKeyIMSALATYMQPCJU-UHFFFAOYSA-N
MW310.41 g/mol
LogP2.74
Rot. Bonds5

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

1-cyano-3-(3,4-dimethylphenyl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine (PubChem CID 25054968) has the molecular formula C17H22N6 and a molecular weight of 310.41 g/mol. Its IUPAC name is 1-cyano-3-(3,4-dimethylphenyl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-cyano-3-(3,4-dimethylphenyl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine
PubChem CID25054968
Molecular FormulaC17H22N6
Molecular Weight310.41 g/mol
Exact Mass310.19
IUPAC Name1-cyano-3-(3,4-dimethylphenyl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine
SMILESCc1ccc(N/C(=N/CCCn2cncc2C)NC#N)cc1C
InChIInChI=1S/C17H22N6/c1-13-5-6-16(9-14(13)2)22-17(21-11-18)20-7-4-8-23-12-19-10-15(23)3/h5-6,9-10,12H,4,7-8H2,1-3H3,(H2,20,21,22)
InChIKeyIMSALATYMQPCJU-UHFFFAOYSA-N
XLogP2.74
TPSA78.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.74
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-(3,4-dimethylphenyl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine?
The IUPAC name of 1-cyano-3-(3,4-dimethylphenyl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine (CID 25054968) is 1-cyano-3-(3,4-dimethylphenyl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine.
What is the SMILES notation for 1-cyano-3-(3,4-dimethylphenyl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine?
The canonical SMILES for 1-cyano-3-(3,4-dimethylphenyl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine is Cc1ccc(N/C(=N/CCCn2cncc2C)NC#N)cc1C.
What is the InChIKey of 1-cyano-3-(3,4-dimethylphenyl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine?
The InChIKey is IMSALATYMQPCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6/c1-13-5-6-16(9-14(13)2)22-17(21-11-18)20-7-4-8-23-12-19-10-15(23)3/h5-6,9-10,12H,4,7-8H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-cyano-3-(3,4-dimethylphenyl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine?
1-cyano-3-(3,4-dimethylphenyl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine has a molecular weight of 310.41 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-(3,4-dimethylphenyl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine is sourced from PubChem (CID 25054968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).