2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C19H29IN6O — CID 111685465

IUPAC2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1nnc2n1CCCC2)NCC(C)Oc1cccc(C)c1.I
InChIInChI=1S/C19H28N6O.HI/c1-14-7-6-8-16(11-14)26-15(2)12-21-19(20-3)22-13-18-24-23-17-9-4-5-10-25(17)18;/h6-8,11,15H,4-5,9-10,12-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyVBAZXLXQSJJQHY-UHFFFAOYSA-N
MW484.39 g/mol
LogP2.67
Rot. Bonds6

About 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111685465) has the molecular formula C19H29IN6O and a molecular weight of 484.39 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
PubChem CID111685465
Molecular FormulaC19H29IN6O
Molecular Weight484.39 g/mol
Exact Mass484.14
IUPAC Name2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1nnc2n1CCCC2)NCC(C)Oc1cccc(C)c1.I
InChIInChI=1S/C19H28N6O.HI/c1-14-7-6-8-16(11-14)26-15(2)12-21-19(20-3)22-13-18-24-23-17-9-4-5-10-25(17)18;/h6-8,11,15H,4-5,9-10,12-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyVBAZXLXQSJJQHY-UHFFFAOYSA-N
XLogP2.67
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.39
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111501853
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685206
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659019
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111681102
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 109476183
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111501856
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111347064
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111251427
2-methyl-1-(2-methylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111180132
2-methyl-1-(2-methylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111179008
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111938617
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111685162

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111685465) is 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1nnc2n1CCCC2)NCC(C)Oc1cccc(C)c1.I.
What is the InChIKey of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is VBAZXLXQSJJQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O.HI/c1-14-7-6-8-16(11-14)26-15(2)12-21-19(20-3)22-13-18-24-23-17-9-4-5-10-25(17)18;/h6-8,11,15H,4-5,9-10,12-13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 484.39 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111685465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).