1-(3-cyclohexyloxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide

C20H39IN6O2 — CID 111397413

IUPAC1-(3-cyclohexyloxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1nnc(C)n1C)NCCCOC1CCCCC1.I
InChIInChI=1S/C20H38N6O2.HI/c1-4-27-14-8-12-21-20(23-16-19-25-24-17(2)26(19)3)22-13-9-15-28-18-10-6-5-7-11-18;/h18H,4-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyHKXWLNNFDXORAU-UHFFFAOYSA-N
MW522.48 g/mol
LogP2.94
Rot. Bonds12

About 1-(3-cyclohexyloxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide

1-(3-cyclohexyloxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide (PubChem CID 111397413) has the molecular formula C20H39IN6O2 and a molecular weight of 522.48 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide
PubChem CID111397413
Molecular FormulaC20H39IN6O2
Molecular Weight522.48 g/mol
Exact Mass522.22
IUPAC Name1-(3-cyclohexyloxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1nnc(C)n1C)NCCCOC1CCCCC1.I
InChIInChI=1S/C20H38N6O2.HI/c1-4-27-14-8-12-21-20(23-16-19-25-24-17(2)26(19)3)22-13-9-15-28-18-10-6-5-7-11-18;/h18H,4-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyHKXWLNNFDXORAU-UHFFFAOYSA-N
XLogP2.94
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

1-(2-cycloheptyloxyethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine
CID 111576213
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine
CID 110990909
1-(2-cycloheptyloxyethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111576338
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344650
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(3-methylsulfanylpropyl)guanidine
CID 111769723
1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine
CID 110965550
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethoxyethyl)guanidine
CID 111885205
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3,3-diphenylpropyl)-3-(3-ethoxypropyl)guanidine;hydroiodide
CID 111233668
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111203631
1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111390860
1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111390861
1-[2-(4-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide
CID 111196531

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide (CID 111397413) is 1-(3-cyclohexyloxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide is CCOCCCN/C(=N\Cc1nnc(C)n1C)NCCCOC1CCCCC1.I.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide?
The InChIKey is HKXWLNNFDXORAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N6O2.HI/c1-4-27-14-8-12-21-20(23-16-19-25-24-17(2)26(19)3)22-13-9-15-28-18-10-6-5-7-11-18;/h18H,4-16H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-(3-cyclohexyloxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide?
1-(3-cyclohexyloxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide has a molecular weight of 522.48 g/mol, XLogP of 2.94, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111397413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).