1-cyano-3-(3-imidazol-1-ylpropyl)-2-methylguanidine

C9H14N6 — CID 11252738

IUPAC1-cyano-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
SMILESC/N=C(\NC#N)NCCCn1ccnc1
InChIInChI=1S/C9H14N6/c1-11-9(14-7-10)13-3-2-5-15-6-4-12-8-15/h4,6,8H,2-3,5H2,1H3,(H2,11,13,14)
InChIKeyAWYYJILZWWTHGI-UHFFFAOYSA-N
MW206.25 g/mol
LogP-0.08
Rot. Bonds4

About 1-cyano-3-(3-imidazol-1-ylpropyl)-2-methylguanidine

1-cyano-3-(3-imidazol-1-ylpropyl)-2-methylguanidine (PubChem CID 11252738) has the molecular formula C9H14N6 and a molecular weight of 206.25 g/mol. Its IUPAC name is 1-cyano-3-(3-imidazol-1-ylpropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-cyano-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
PubChem CID11252738
Molecular FormulaC9H14N6
Molecular Weight206.25 g/mol
Exact Mass206.13
IUPAC Name1-cyano-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
SMILESC/N=C(\NC#N)NCCCn1ccnc1
InChIInChI=1S/C9H14N6/c1-11-9(14-7-10)13-3-2-5-15-6-4-12-8-15/h4,6,8H,2-3,5H2,1H3,(H2,11,13,14)
InChIKeyAWYYJILZWWTHGI-UHFFFAOYSA-N
XLogP-0.08
TPSA78.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 5-0.08
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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Related Compounds

Butylimidazole
CID 61347
2-Ethylimidazole
CID 66130
1H-Imidazole-1-propanamine
CID 78736
1-Ethyl-3-methylimidazolium chloride
CID 2734160
1H-Imidazolium, 3-ethyl-1-methyl-, salt with N-cyanocyanamide (1:1)
CID 11159638
1-Pentyl-1H-imidazole
CID 529334
1-Butyl-3-methylimidazolium chloride
CID 2734161
1,3,5-Triazine-2,4-diamine, 6-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-
CID 162320
n-Propylimidazole
CID 118785
1-Ethyl-3-methylimidazolium iodide
CID 11075478
1-Methyl-3-propylimidazolium Iodide
CID 12971008
1,2-Dimethyl-3-propylimidazolium Iodide
CID 11459786

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-(3-imidazol-1-ylpropyl)-2-methylguanidine?
The IUPAC name of 1-cyano-3-(3-imidazol-1-ylpropyl)-2-methylguanidine (CID 11252738) is 1-cyano-3-(3-imidazol-1-ylpropyl)-2-methylguanidine.
What is the SMILES notation for 1-cyano-3-(3-imidazol-1-ylpropyl)-2-methylguanidine?
The canonical SMILES for 1-cyano-3-(3-imidazol-1-ylpropyl)-2-methylguanidine is C/N=C(\NC#N)NCCCn1ccnc1.
What is the InChIKey of 1-cyano-3-(3-imidazol-1-ylpropyl)-2-methylguanidine?
The InChIKey is AWYYJILZWWTHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6/c1-11-9(14-7-10)13-3-2-5-15-6-4-12-8-15/h4,6,8H,2-3,5H2,1H3,(H2,11,13,14).
What are the key properties of 1-cyano-3-(3-imidazol-1-ylpropyl)-2-methylguanidine?
1-cyano-3-(3-imidazol-1-ylpropyl)-2-methylguanidine has a molecular weight of 206.25 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-(3-imidazol-1-ylpropyl)-2-methylguanidine is sourced from PubChem (CID 11252738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).