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

C19H27IN6O — CID 111555958

IUPAC2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N\C)NCc1nnc2n1CCCC2.I
InChIInChI=1S/C19H26N6O.HI/c1-3-12-26-16-9-5-4-8-15(16)13-21-19(20-2)22-14-18-24-23-17-10-6-7-11-25(17)18;/h3-5,8-9H,1,6-7,10-14H2,2H3,(H2,20,21,22);1H
InChIKeyZWJDEGBTWULCMW-UHFFFAOYSA-N
MW482.37 g/mol
LogP2.66
Rot. Bonds7

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

2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111555958) has the molecular formula C19H27IN6O and a molecular weight of 482.37 g/mol. Its IUPAC name is 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-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-prop-2-enoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
PubChem CID111555958
Molecular FormulaC19H27IN6O
Molecular Weight482.37 g/mol
Exact Mass482.13
IUPAC Name2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N\C)NCc1nnc2n1CCCC2.I
InChIInChI=1S/C19H26N6O.HI/c1-3-12-26-16-9-5-4-8-15(16)13-21-19(20-2)22-14-18-24-23-17-10-6-7-11-25(17)18;/h3-5,8-9H,1,6-7,10-14H2,2H3,(H2,20,21,22);1H
InChIKeyZWJDEGBTWULCMW-UHFFFAOYSA-N
XLogP2.66
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.37
LogP ≤ 52.66
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(2-methoxyphenyl)methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111217900
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111577143
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111865245
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine
CID 111020581
2-methyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848198
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111339027
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111577602
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111556831
2-methyl-1-prop-2-enyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 110982299
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111361416
2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556835
2-methyl-1-(2-phenoxyethyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111006177

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-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-prop-2-enoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111555958) is 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-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-prop-2-enoxyphenyl)methyl]-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-prop-2-enoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is C=CCOc1ccccc1CN/C(=N\C)NCc1nnc2n1CCCC2.I.
What is the InChIKey of 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is ZWJDEGBTWULCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O.HI/c1-3-12-26-16-9-5-4-8-15(16)13-21-19(20-2)22-14-18-24-23-17-10-6-7-11-25(17)18;/h3-5,8-9H,1,6-7,10-14H2,2H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 482.37 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111555958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).