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

C19H29IN6 — CID 111256398

IUPAC1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(-n2cncn2)cc1)NC1CCC(C)CC1.I
InChIInChI=1S/C19H28N6.HI/c1-3-21-19(24-17-8-4-15(2)5-9-17)22-12-16-6-10-18(11-7-16)25-14-20-13-23-25;/h6-7,10-11,13-15,17H,3-5,8-9,12H2,1-2H3,(H2,21,22,24);1H
InChIKeySMCHBUOVRWGREG-UHFFFAOYSA-N
MW468.39 g/mol
LogP3.52
Rot. Bonds5

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

1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111256398) has the molecular formula C19H29IN6 and a molecular weight of 468.39 g/mol. Its IUPAC name is 1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111256398
Molecular FormulaC19H29IN6
Molecular Weight468.39 g/mol
Exact Mass468.15
IUPAC Name1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(-n2cncn2)cc1)NC1CCC(C)CC1.I
InChIInChI=1S/C19H28N6.HI/c1-3-21-19(24-17-8-4-15(2)5-9-17)22-12-16-6-10-18(11-7-16)25-14-20-13-23-25;/h6-7,10-11,13-15,17H,3-5,8-9,12H2,1-2H3,(H2,21,22,24);1H
InChIKeySMCHBUOVRWGREG-UHFFFAOYSA-N
XLogP3.52
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.39
LogP ≤ 53.52
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-cyclopentyl-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110990290
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111140498
1-(cyclopropylmethyl)-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111867951
1-ethyl-3-(2-methoxyethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110939889
1-ethyl-3-(2-phenylethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111134206
1-ethyl-3-(2-methoxyethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 110939890
1-cyclopropyl-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 110987779
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111181513
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111196812
1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111255907
4-methyl-N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine-1-carboximidamide
CID 110920726
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111209034

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111256398) is 1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(-n2cncn2)cc1)NC1CCC(C)CC1.I.
What is the InChIKey of 1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is SMCHBUOVRWGREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6.HI/c1-3-21-19(24-17-8-4-15(2)5-9-17)22-12-16-6-10-18(11-7-16)25-14-20-13-23-25;/h6-7,10-11,13-15,17H,3-5,8-9,12H2,1-2H3,(H2,21,22,24);1H.
What are the key properties of 1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 468.39 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111256398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).