1-cyano-3-cyclooctyl-2-(3-imidazol-1-ylpropyl)guanidine

C16H26N6 — CID 24858984

IUPAC1-cyano-3-cyclooctyl-2-(3-imidazol-1-ylpropyl)guanidine
SMILESN#CN/C(=N\CCCn1ccnc1)NC1CCCCCCC1
InChIInChI=1S/C16H26N6/c17-13-20-16(19-9-6-11-22-12-10-18-14-22)21-15-7-4-2-1-3-5-8-15/h10,12,14-15H,1-9,11H2,(H2,19,20,21)
InChIKeyGDUGVJGJNGLVON-UHFFFAOYSA-N
MW302.43 g/mol
LogP2.40
Rot. Bonds5

About 1-cyano-3-cyclooctyl-2-(3-imidazol-1-ylpropyl)guanidine

1-cyano-3-cyclooctyl-2-(3-imidazol-1-ylpropyl)guanidine (PubChem CID 24858984) has the molecular formula C16H26N6 and a molecular weight of 302.43 g/mol. Its IUPAC name is 1-cyano-3-cyclooctyl-2-(3-imidazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-cyano-3-cyclooctyl-2-(3-imidazol-1-ylpropyl)guanidine
PubChem CID24858984
Molecular FormulaC16H26N6
Molecular Weight302.43 g/mol
Exact Mass302.22
IUPAC Name1-cyano-3-cyclooctyl-2-(3-imidazol-1-ylpropyl)guanidine
SMILESN#CN/C(=N\CCCn1ccnc1)NC1CCCCCCC1
InChIInChI=1S/C16H26N6/c17-13-20-16(19-9-6-11-22-12-10-18-14-22)21-15-7-4-2-1-3-5-8-15/h10,12,14-15H,1-9,11H2,(H2,19,20,21)
InChIKeyGDUGVJGJNGLVON-UHFFFAOYSA-N
XLogP2.40
TPSA78.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 52.40
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

1-cyclohexyl-3-ethyl-2-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 110958682
1-cyclopentyl-3-ethyl-2-(2-imidazol-1-ylethyl)guanidine
CID 110991931
1-cyclopentyl-3-ethyl-2-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 110991930
1-(4-bromophenyl)-3-cyano-2-(3-imidazol-1-ylpropyl)guanidine
CID 24858983
1-cyano-3-(3,5-dimethoxyphenyl)-2-(3-imidazol-1-ylpropyl)guanidine
CID 11587933
1-cyclohexyl-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 110958079
1-cyclopentyl-2-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 119117343
1-cyano-2-(3-imidazol-1-ylpropyl)-3-tritylguanidine
CID 24994827
1-cyano-2-(cyclopropylmethyl)-3-(3-imidazol-1-ylpropyl)guanidine
CID 44549360
1-cyano-2-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine
CID 11681960
1-cyclopentyl-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 110991929
N-cyclohexyl-1-(4-imidazol-1-ylbutyl)imidazol-2-amine
CID 106565971

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-cyclooctyl-2-(3-imidazol-1-ylpropyl)guanidine?
The IUPAC name of 1-cyano-3-cyclooctyl-2-(3-imidazol-1-ylpropyl)guanidine (CID 24858984) is 1-cyano-3-cyclooctyl-2-(3-imidazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-cyano-3-cyclooctyl-2-(3-imidazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-cyano-3-cyclooctyl-2-(3-imidazol-1-ylpropyl)guanidine is N#CN/C(=N\CCCn1ccnc1)NC1CCCCCCC1.
What is the InChIKey of 1-cyano-3-cyclooctyl-2-(3-imidazol-1-ylpropyl)guanidine?
The InChIKey is GDUGVJGJNGLVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6/c17-13-20-16(19-9-6-11-22-12-10-18-14-22)21-15-7-4-2-1-3-5-8-15/h10,12,14-15H,1-9,11H2,(H2,19,20,21).
What are the key properties of 1-cyano-3-cyclooctyl-2-(3-imidazol-1-ylpropyl)guanidine?
1-cyano-3-cyclooctyl-2-(3-imidazol-1-ylpropyl)guanidine has a molecular weight of 302.43 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-cyclooctyl-2-(3-imidazol-1-ylpropyl)guanidine is sourced from PubChem (CID 24858984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).