1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[1-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

C17H25IN6O — CID 119131741

IUPAC1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[1-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1nnc2n1CCC2)NC(C)c1ccccc1OC.I
InChIInChI=1S/C17H24N6O.HI/c1-12(13-7-4-5-8-14(13)24-3)20-17(18-2)19-11-16-22-21-15-9-6-10-23(15)16;/h4-5,7-8,12H,6,9-11H2,1-3H3,(H2,18,19,20);1H
InChIKeyWOWDFAZWDNLLMG-UHFFFAOYSA-N
MW456.33 g/mol
LogP2.28
Rot. Bonds5

About 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[1-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[1-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 119131741) has the molecular formula C17H25IN6O and a molecular weight of 456.33 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[1-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[1-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID119131741
Molecular FormulaC17H25IN6O
Molecular Weight456.33 g/mol
Exact Mass456.11
IUPAC Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[1-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1nnc2n1CCC2)NC(C)c1ccccc1OC.I
InChIInChI=1S/C17H24N6O.HI/c1-12(13-7-4-5-8-14(13)24-3)20-17(18-2)19-11-16-22-21-15-9-6-10-23(15)16;/h4-5,7-8,12H,6,9-11H2,1-3H3,(H2,18,19,20);1H
InChIKeyWOWDFAZWDNLLMG-UHFFFAOYSA-N
XLogP2.28
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 52.28
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-[(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-(2-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 111323035
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-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111202735
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111020614
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-(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-(4-phenylbutan-2-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111172458
2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111298630
1-butan-2-yl-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 110945969
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203934
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111020303

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[1-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[1-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 119131741) is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[1-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[1-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[1-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1nnc2n1CCC2)NC(C)c1ccccc1OC.I.
What is the InChIKey of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[1-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is WOWDFAZWDNLLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O.HI/c1-12(13-7-4-5-8-14(13)24-3)20-17(18-2)19-11-16-22-21-15-9-6-10-23(15)16;/h4-5,7-8,12H,6,9-11H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[1-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[1-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 456.33 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[1-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119131741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).