3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

C18H27IN6 — CID 111283168

IUPAC3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCc1ccc(CN(C)/C(=N\C)NCc2nnc3n2CCC3)cc1.I
InChIInChI=1S/C18H26N6.HI/c1-4-14-7-9-15(10-8-14)13-23(3)18(19-2)20-12-17-22-21-16-6-5-11-24(16)17;/h7-10H,4-6,11-13H2,1-3H3,(H,19,20);1H
InChIKeyOOTHXARBRFCDRM-UHFFFAOYSA-N
MW454.36 g/mol
LogP2.61
Rot. Bonds5

About 3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111283168) has the molecular formula C18H27IN6 and a molecular weight of 454.36 g/mol. Its IUPAC name is 3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111283168
Molecular FormulaC18H27IN6
Molecular Weight454.36 g/mol
Exact Mass454.13
IUPAC Name3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCc1ccc(CN(C)/C(=N\C)NCc2nnc3n2CCC3)cc1.I
InChIInChI=1S/C18H26N6.HI/c1-4-14-7-9-15(10-8-14)13-23(3)18(19-2)20-12-17-22-21-16-6-5-11-24(16)17;/h7-10H,4-6,11-13H2,1-3H3,(H,19,20);1H
InChIKeyOOTHXARBRFCDRM-UHFFFAOYSA-N
XLogP2.61
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
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-benzyl-1,2-dimethyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 110951849
1-benzyl-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 110951588
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111307106
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111288278
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111288633
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111306225
3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111283106
1-butyl-1,2-dimethyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111158839
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 109420881
3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111241546
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 109465032
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine
CID 111274893

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 111283168) is 3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is CCc1ccc(CN(C)/C(=N\C)NCc2nnc3n2CCC3)cc1.I.
What is the InChIKey of 3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is OOTHXARBRFCDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6.HI/c1-4-14-7-9-15(10-8-14)13-23(3)18(19-2)20-12-17-22-21-16-6-5-11-24(16)17;/h7-10H,4-6,11-13H2,1-3H3,(H,19,20);1H.
What are the key properties of 3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 454.36 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111283168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).