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

C18H29IN6O2 — CID 111769978

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
SMILESCOCCCN/C(=N\Cc1cccc(OC)c1)NCc1nnc(C)n1C.I
InChIInChI=1S/C18H28N6O2.HI/c1-14-22-23-17(24(14)2)13-21-18(19-9-6-10-25-3)20-12-15-7-5-8-16(11-15)26-4;/h5,7-8,11H,6,9-10,12-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyFVPKNSONFSKDCS-UHFFFAOYSA-N
MW488.37 g/mol
LogP2.02
Rot. Bonds9

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

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide (PubChem CID 111769978) has the molecular formula C18H29IN6O2 and a molecular weight of 488.37 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
PubChem CID111769978
Molecular FormulaC18H29IN6O2
Molecular Weight488.37 g/mol
Exact Mass488.14
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
SMILESCOCCCN/C(=N\Cc1cccc(OC)c1)NCc1nnc(C)n1C.I
InChIInChI=1S/C18H28N6O2.HI/c1-14-22-23-17(24(14)2)13-21-18(19-9-6-10-25-3)20-12-15-7-5-8-16(11-15)26-4;/h5,7-8,11H,6,9-10,12-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyFVPKNSONFSKDCS-UHFFFAOYSA-N
XLogP2.02
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 52.02
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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111251592
2-[(4-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111766090
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111491771
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111901412
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111652991
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005404
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(3-fluorophenyl)methyl]guanidine
CID 111878111
2-[(3-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111540105
1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900312
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111843309
1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111900313
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-3-(3-methoxypropyl)guanidine
CID 111770083

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide (CID 111769978) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide is COCCCN/C(=N\Cc1cccc(OC)c1)NCc1nnc(C)n1C.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide?
The InChIKey is FVPKNSONFSKDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2.HI/c1-14-22-23-17(24(14)2)13-21-18(19-9-6-10-25-3)20-12-15-7-5-8-16(11-15)26-4;/h5,7-8,11H,6,9-10,12-13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide has a molecular weight of 488.37 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111769978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).