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

C22H35IN6O — CID 111514085

IUPAC1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCc1nncn1CC/N=C(\NCCOc1ccc(C)cc1)NC1CCCCC1.I
InChIInChI=1S/C22H34N6O.HI/c1-3-21-27-25-17-28(21)15-13-23-22(26-19-7-5-4-6-8-19)24-14-16-29-20-11-9-18(2)10-12-20;/h9-12,17,19H,3-8,13-16H2,1-2H3,(H2,23,24,26);1H
InChIKeyAWXDUOMQXHOBLW-UHFFFAOYSA-N
MW526.47 g/mol
LogP3.71
Rot. Bonds9

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

1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111514085) has the molecular formula C22H35IN6O and a molecular weight of 526.47 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
PubChem CID111514085
Molecular FormulaC22H35IN6O
Molecular Weight526.47 g/mol
Exact Mass526.19
IUPAC Name1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCc1nncn1CC/N=C(\NCCOc1ccc(C)cc1)NC1CCCCC1.I
InChIInChI=1S/C22H34N6O.HI/c1-3-21-27-25-17-28(21)15-13-23-22(26-19-7-5-4-6-8-19)24-14-16-29-20-11-9-18(2)10-12-20;/h9-12,17,19H,3-8,13-16H2,1-2H3,(H2,23,24,26);1H
InChIKeyAWXDUOMQXHOBLW-UHFFFAOYSA-N
XLogP3.71
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.47
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide with MolForge

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

Launch Full Analysis

Related Compounds

1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111701380
1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111699594
1-cyclopropyl-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111495550
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111519329
1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111493245
ethyl 4-[[N-cyclohexyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111493139
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-phenoxyethyl)guanidine
CID 111509961
1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111493162
1-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111512618
1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492377
2-[[(cyclohexylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111517381
2-[2-(3-chlorophenyl)ethyl]-1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111516937

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (CID 111514085) is 1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is CCc1nncn1CC/N=C(\NCCOc1ccc(C)cc1)NC1CCCCC1.I.
What is the InChIKey of 1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is AWXDUOMQXHOBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O.HI/c1-3-21-27-25-17-28(21)15-13-23-22(26-19-7-5-4-6-8-19)24-14-16-29-20-11-9-18(2)10-12-20;/h9-12,17,19H,3-8,13-16H2,1-2H3,(H2,23,24,26);1H.
What are the key properties of 1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 526.47 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111514085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).