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

C17H19N7 — CID 155371457

IUPAC1-cyano-3-(4-cyano-3-methylphenyl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine
SMILESCc1cc(N/C(=N/CCCn2cncc2C)NC#N)ccc1C#N
InChIInChI=1S/C17H19N7/c1-13-8-16(5-4-15(13)9-18)23-17(22-11-19)21-6-3-7-24-12-20-10-14(24)2/h4-5,8,10,12H,3,6-7H2,1-2H3,(H2,21,22,23)
InChIKeyVOZCHCRTNRQSRL-UHFFFAOYSA-N
MW321.39 g/mol
LogP2.30
Rot. Bonds5

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

1-cyano-3-(4-cyano-3-methylphenyl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine (PubChem CID 155371457) has the molecular formula C17H19N7 and a molecular weight of 321.39 g/mol. Its IUPAC name is 1-cyano-3-(4-cyano-3-methylphenyl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-cyano-3-(4-cyano-3-methylphenyl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine
PubChem CID155371457
Molecular FormulaC17H19N7
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC Name1-cyano-3-(4-cyano-3-methylphenyl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine
SMILESCc1cc(N/C(=N/CCCn2cncc2C)NC#N)ccc1C#N
InChIInChI=1S/C17H19N7/c1-13-8-16(5-4-15(13)9-18)23-17(22-11-19)21-6-3-7-24-12-20-10-14(24)2/h4-5,8,10,12H,3,6-7H2,1-2H3,(H2,21,22,23)
InChIKeyVOZCHCRTNRQSRL-UHFFFAOYSA-N
XLogP2.30
TPSA101.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-cyano-3-methylphenyl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine?
The IUPAC name of 1-cyano-3-(4-cyano-3-methylphenyl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine (CID 155371457) is 1-cyano-3-(4-cyano-3-methylphenyl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine.
What is the SMILES notation for 1-cyano-3-(4-cyano-3-methylphenyl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine?
The canonical SMILES for 1-cyano-3-(4-cyano-3-methylphenyl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine is Cc1cc(N/C(=N/CCCn2cncc2C)NC#N)ccc1C#N.
What is the InChIKey of 1-cyano-3-(4-cyano-3-methylphenyl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine?
The InChIKey is VOZCHCRTNRQSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7/c1-13-8-16(5-4-15(13)9-18)23-17(22-11-19)21-6-3-7-24-12-20-10-14(24)2/h4-5,8,10,12H,3,6-7H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-cyano-3-(4-cyano-3-methylphenyl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine?
1-cyano-3-(4-cyano-3-methylphenyl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine has a molecular weight of 321.39 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-(4-cyano-3-methylphenyl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine is sourced from PubChem (CID 155371457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).