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

C18H24N6 — CID 25054712

IUPAC1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(4-propan-2-ylphenyl)guanidine
SMILESCc1cncn1CCC/N=C(\NC#N)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C18H24N6/c1-14(2)16-5-7-17(8-6-16)23-18(22-12-19)21-9-4-10-24-13-20-11-15(24)3/h5-8,11,13-14H,4,9-10H2,1-3H3,(H2,21,22,23)
InChIKeyBNDGEQFYAIYJHX-UHFFFAOYSA-N
MW324.43 g/mol
LogP3.24
Rot. Bonds6

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

1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(4-propan-2-ylphenyl)guanidine (PubChem CID 25054712) has the molecular formula C18H24N6 and a molecular weight of 324.43 g/mol. Its IUPAC name is 1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(4-propan-2-ylphenyl)guanidine.

Molecular Properties

Compound Name1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(4-propan-2-ylphenyl)guanidine
PubChem CID25054712
Molecular FormulaC18H24N6
Molecular Weight324.43 g/mol
Exact Mass324.21
IUPAC Name1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(4-propan-2-ylphenyl)guanidine
SMILESCc1cncn1CCC/N=C(\NC#N)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C18H24N6/c1-14(2)16-5-7-17(8-6-16)23-18(22-12-19)21-9-4-10-24-13-20-11-15(24)3/h5-8,11,13-14H,4,9-10H2,1-3H3,(H2,21,22,23)
InChIKeyBNDGEQFYAIYJHX-UHFFFAOYSA-N
XLogP3.24
TPSA78.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 53.24
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-2-[3-(5-methylimidazol-1-yl)propyl]-3-(4-propan-2-ylphenyl)guanidine?
The IUPAC name of 1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(4-propan-2-ylphenyl)guanidine (CID 25054712) is 1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(4-propan-2-ylphenyl)guanidine.
What is the SMILES notation for 1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(4-propan-2-ylphenyl)guanidine?
The canonical SMILES for 1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(4-propan-2-ylphenyl)guanidine is Cc1cncn1CCC/N=C(\NC#N)Nc1ccc(C(C)C)cc1.
What is the InChIKey of 1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(4-propan-2-ylphenyl)guanidine?
The InChIKey is BNDGEQFYAIYJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6/c1-14(2)16-5-7-17(8-6-16)23-18(22-12-19)21-9-4-10-24-13-20-11-15(24)3/h5-8,11,13-14H,4,9-10H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(4-propan-2-ylphenyl)guanidine?
1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(4-propan-2-ylphenyl)guanidine has a molecular weight of 324.43 g/mol, XLogP of 3.24, 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-propan-2-ylphenyl)guanidine is sourced from PubChem (CID 25054712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).