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

C18H27IN6 — CID 111901342

IUPAC1-ethyl-2-[(3-methylphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCc1nnc2n1CCCC2.I
InChIInChI=1S/C18H26N6.HI/c1-3-19-18(20-12-15-8-6-7-14(2)11-15)21-13-17-23-22-16-9-4-5-10-24(16)17;/h6-8,11H,3-5,9-10,12-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyWZFDDBOAXFSTNL-UHFFFAOYSA-N
MW454.36 g/mol
LogP2.80
Rot. Bonds5

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

1-ethyl-2-[(3-methylphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111901342) has the molecular formula C18H27IN6 and a molecular weight of 454.36 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methylphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-methylphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
PubChem CID111901342
Molecular FormulaC18H27IN6
Molecular Weight454.36 g/mol
Exact Mass454.13
IUPAC Name1-ethyl-2-[(3-methylphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCc1nnc2n1CCCC2.I
InChIInChI=1S/C18H26N6.HI/c1-3-19-18(20-12-15-8-6-7-14(2)11-15)21-13-17-23-22-16-9-4-5-10-24(16)17;/h6-8,11H,3-5,9-10,12-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyWZFDDBOAXFSTNL-UHFFFAOYSA-N
XLogP2.80
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111020292
1-ethyl-2-[(2-ethylphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111636310
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111937891
1-ethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111939543
1-ethyl-2-[(2-ethylphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111636311
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111020249
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111845469
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-(furan-3-ylmethyl)guanidine;hydroiodide
CID 119117063
4-[[[ethylamino-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873734
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 111245260
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111251423
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111357837

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methylphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-methylphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111901342) is 1-ethyl-2-[(3-methylphenyl)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 1-ethyl-2-[(3-methylphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-methylphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(C)c1)NCc1nnc2n1CCCC2.I.
What is the InChIKey of 1-ethyl-2-[(3-methylphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is WZFDDBOAXFSTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6.HI/c1-3-19-18(20-12-15-8-6-7-14(2)11-15)21-13-17-23-22-16-9-4-5-10-24(16)17;/h6-8,11H,3-5,9-10,12-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[(3-methylphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
1-ethyl-2-[(3-methylphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 454.36 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methylphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111901342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).