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

C18H24N6O3 — CID 25022552

IUPAC1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(3,4,5-trimethoxyphenyl)guanidine
SMILESCOc1cc(N/C(=N/CCCn2cncc2C)NC#N)cc(OC)c1OC
InChIInChI=1S/C18H24N6O3/c1-13-10-20-12-24(13)7-5-6-21-18(22-11-19)23-14-8-15(25-2)17(27-4)16(9-14)26-3/h8-10,12H,5-7H2,1-4H3,(H2,21,22,23)
InChIKeyPGBCZFHOYGHCLS-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.15
Rot. Bonds8

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

1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(3,4,5-trimethoxyphenyl)guanidine (PubChem CID 25022552) has the molecular formula C18H24N6O3 and a molecular weight of 372.43 g/mol. Its IUPAC name is 1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(3,4,5-trimethoxyphenyl)guanidine.

Molecular Properties

Compound Name1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(3,4,5-trimethoxyphenyl)guanidine
PubChem CID25022552
Molecular FormulaC18H24N6O3
Molecular Weight372.43 g/mol
Exact Mass372.19
IUPAC Name1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(3,4,5-trimethoxyphenyl)guanidine
SMILESCOc1cc(N/C(=N/CCCn2cncc2C)NC#N)cc(OC)c1OC
InChIInChI=1S/C18H24N6O3/c1-13-10-20-12-24(13)7-5-6-21-18(22-11-19)23-14-8-15(25-2)17(27-4)16(9-14)26-3/h8-10,12H,5-7H2,1-4H3,(H2,21,22,23)
InChIKeyPGBCZFHOYGHCLS-UHFFFAOYSA-N
XLogP2.15
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3,4,5-trimethoxyphenyl)guanidine?
The IUPAC name of 1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(3,4,5-trimethoxyphenyl)guanidine (CID 25022552) is 1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(3,4,5-trimethoxyphenyl)guanidine.
What is the SMILES notation for 1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(3,4,5-trimethoxyphenyl)guanidine?
The canonical SMILES for 1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(3,4,5-trimethoxyphenyl)guanidine is COc1cc(N/C(=N/CCCn2cncc2C)NC#N)cc(OC)c1OC.
What is the InChIKey of 1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(3,4,5-trimethoxyphenyl)guanidine?
The InChIKey is PGBCZFHOYGHCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3/c1-13-10-20-12-24(13)7-5-6-21-18(22-11-19)23-14-8-15(25-2)17(27-4)16(9-14)26-3/h8-10,12H,5-7H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(3,4,5-trimethoxyphenyl)guanidine?
1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(3,4,5-trimethoxyphenyl)guanidine has a molecular weight of 372.43 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(3,4,5-trimethoxyphenyl)guanidine is sourced from PubChem (CID 25022552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).