1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide

C15H29IN6 — CID 111256114

IUPAC1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1CC)NC1CCC(C)CC1.I
InChIInChI=1S/C15H28N6.HI/c1-4-16-15(19-13-8-6-12(3)7-9-13)17-10-14-20-18-11-21(14)5-2;/h11-13H,4-10H2,1-3H3,(H2,16,17,19);1H
InChIKeyASWWQLSRRKVVLO-UHFFFAOYSA-N
MW420.34 g/mol
LogP2.55
Rot. Bonds5

About 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide

1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide (PubChem CID 111256114) has the molecular formula C15H29IN6 and a molecular weight of 420.34 g/mol. Its IUPAC name is 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide
PubChem CID111256114
Molecular FormulaC15H29IN6
Molecular Weight420.34 g/mol
Exact Mass420.15
IUPAC Name1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1CC)NC1CCC(C)CC1.I
InChIInChI=1S/C15H28N6.HI/c1-4-16-15(19-13-8-6-12(3)7-9-13)17-10-14-20-18-11-21(14)5-2;/h11-13H,4-10H2,1-3H3,(H2,16,17,19);1H
InChIKeyASWWQLSRRKVVLO-UHFFFAOYSA-N
XLogP2.55
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 110988906
ethyl 4-[[N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328340
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111256113
1-cyclopropyl-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111495550
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139152
1-(4-cyclopentylbutyl)-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111608735
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256010
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111921273
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111917636
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(4-methylcyclohexyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111513582
1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111256398
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111247650

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide (CID 111256114) is 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide is CCN/C(=N\Cc1nncn1CC)NC1CCC(C)CC1.I.
What is the InChIKey of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide?
The InChIKey is ASWWQLSRRKVVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6.HI/c1-4-16-15(19-13-8-6-12(3)7-9-13)17-10-14-20-18-11-21(14)5-2;/h11-13H,4-10H2,1-3H3,(H2,16,17,19);1H.
What are the key properties of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide?
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide has a molecular weight of 420.34 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 111256114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).