1-cyano-3-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-2-methylguanidine

C13H20N6 — CID 3063051

IUPAC1-cyano-3-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-2-methylguanidine
SMILESCCn1cnc2c1CCC(CN/C(=N/C)NC#N)C2
InChIInChI=1S/C13H20N6/c1-3-19-9-18-11-6-10(4-5-12(11)19)7-16-13(15-2)17-8-14/h9-10H,3-7H2,1-2H3,(H2,15,16,17)
InChIKeyAXOPMJFQBCKOCF-UHFFFAOYSA-N
MW260.34 g/mol
LogP0.65
Rot. Bonds3

About 1-cyano-3-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-2-methylguanidine

1-cyano-3-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-2-methylguanidine (PubChem CID 3063051) has the molecular formula C13H20N6 and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-cyano-3-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-cyano-3-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-2-methylguanidine
PubChem CID3063051
Molecular FormulaC13H20N6
Molecular Weight260.34 g/mol
Exact Mass260.17
IUPAC Name1-cyano-3-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-2-methylguanidine
SMILESCCn1cnc2c1CCC(CN/C(=N/C)NC#N)C2
InChIInChI=1S/C13H20N6/c1-3-19-9-18-11-6-10(4-5-12(11)19)7-16-13(15-2)17-8-14/h9-10H,3-7H2,1-2H3,(H2,15,16,17)
InChIKeyAXOPMJFQBCKOCF-UHFFFAOYSA-N
XLogP0.65
TPSA78.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze 1-cyano-3-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-2-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-cyano-3-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-2-methylguanidine (CID 3063051) is 1-cyano-3-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-cyano-3-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-cyano-3-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-2-methylguanidine is CCn1cnc2c1CCC(CN/C(=N/C)NC#N)C2.
What is the InChIKey of 1-cyano-3-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-2-methylguanidine?
The InChIKey is AXOPMJFQBCKOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6/c1-3-19-9-18-11-6-10(4-5-12(11)19)7-16-13(15-2)17-8-14/h9-10H,3-7H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-cyano-3-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-2-methylguanidine?
1-cyano-3-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-2-methylguanidine has a molecular weight of 260.34 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[(1-ethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 3063051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).