1-cyano-2-[3-(4-methylimidazol-1-yl)propyl]-3-naphthalen-1-ylguanidine

C19H20N6 — CID 25055461

IUPAC1-cyano-2-[3-(4-methylimidazol-1-yl)propyl]-3-naphthalen-1-ylguanidine
SMILESCc1cn(CCC/N=C(\NC#N)Nc2cccc3ccccc23)cn1
InChIInChI=1S/C19H20N6/c1-15-12-25(14-23-15)11-5-10-21-19(22-13-20)24-18-9-4-7-16-6-2-3-8-17(16)18/h2-4,6-9,12,14H,5,10-11H2,1H3,(H2,21,22,24)
InChIKeySTIHQVQNWUADQI-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.27
Rot. Bonds5

About 1-cyano-2-[3-(4-methylimidazol-1-yl)propyl]-3-naphthalen-1-ylguanidine

1-cyano-2-[3-(4-methylimidazol-1-yl)propyl]-3-naphthalen-1-ylguanidine (PubChem CID 25055461) has the molecular formula C19H20N6 and a molecular weight of 332.41 g/mol. Its IUPAC name is 1-cyano-2-[3-(4-methylimidazol-1-yl)propyl]-3-naphthalen-1-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[3-(4-methylimidazol-1-yl)propyl]-3-naphthalen-1-ylguanidine
PubChem CID25055461
Molecular FormulaC19H20N6
Molecular Weight332.41 g/mol
Exact Mass332.17
IUPAC Name1-cyano-2-[3-(4-methylimidazol-1-yl)propyl]-3-naphthalen-1-ylguanidine
SMILESCc1cn(CCC/N=C(\NC#N)Nc2cccc3ccccc23)cn1
InChIInChI=1S/C19H20N6/c1-15-12-25(14-23-15)11-5-10-21-19(22-13-20)24-18-9-4-7-16-6-2-3-8-17(16)18/h2-4,6-9,12,14H,5,10-11H2,1H3,(H2,21,22,24)
InChIKeySTIHQVQNWUADQI-UHFFFAOYSA-N
XLogP3.27
TPSA78.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.27
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-(4-methylimidazol-1-yl)propyl]-3-naphthalen-1-ylguanidine?
The IUPAC name of 1-cyano-2-[3-(4-methylimidazol-1-yl)propyl]-3-naphthalen-1-ylguanidine (CID 25055461) is 1-cyano-2-[3-(4-methylimidazol-1-yl)propyl]-3-naphthalen-1-ylguanidine.
What is the SMILES notation for 1-cyano-2-[3-(4-methylimidazol-1-yl)propyl]-3-naphthalen-1-ylguanidine?
The canonical SMILES for 1-cyano-2-[3-(4-methylimidazol-1-yl)propyl]-3-naphthalen-1-ylguanidine is Cc1cn(CCC/N=C(\NC#N)Nc2cccc3ccccc23)cn1.
What is the InChIKey of 1-cyano-2-[3-(4-methylimidazol-1-yl)propyl]-3-naphthalen-1-ylguanidine?
The InChIKey is STIHQVQNWUADQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6/c1-15-12-25(14-23-15)11-5-10-21-19(22-13-20)24-18-9-4-7-16-6-2-3-8-17(16)18/h2-4,6-9,12,14H,5,10-11H2,1H3,(H2,21,22,24).
What are the key properties of 1-cyano-2-[3-(4-methylimidazol-1-yl)propyl]-3-naphthalen-1-ylguanidine?
1-cyano-2-[3-(4-methylimidazol-1-yl)propyl]-3-naphthalen-1-ylguanidine has a molecular weight of 332.41 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[3-(4-methylimidazol-1-yl)propyl]-3-naphthalen-1-ylguanidine is sourced from PubChem (CID 25055461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).