1-(1-benzofuran-2-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide

C18H25IN6O — CID 111694819

IUPAC1-(1-benzofuran-2-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nnc(C)n1C)N(C)Cc1cc2ccccc2o1.I
InChIInChI=1S/C18H24N6O.HI/c1-5-19-18(20-11-17-22-21-13(2)24(17)4)23(3)12-15-10-14-8-6-7-9-16(14)25-15;/h6-10H,5,11-12H2,1-4H3,(H,19,20);1H
InChIKeyXOGORDHTYWWIFU-UHFFFAOYSA-N
MW468.34 g/mol
LogP3.09
Rot. Bonds5

About 1-(1-benzofuran-2-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide

1-(1-benzofuran-2-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide (PubChem CID 111694819) has the molecular formula C18H25IN6O and a molecular weight of 468.34 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzofuran-2-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
PubChem CID111694819
Molecular FormulaC18H25IN6O
Molecular Weight468.34 g/mol
Exact Mass468.11
IUPAC Name1-(1-benzofuran-2-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nnc(C)n1C)N(C)Cc1cc2ccccc2o1.I
InChIInChI=1S/C18H24N6O.HI/c1-5-19-18(20-11-17-22-21-13(2)24(17)4)23(3)12-15-10-14-8-6-7-9-16(14)25-15;/h6-10H,5,11-12H2,1-4H3,(H,19,20);1H
InChIKeyXOGORDHTYWWIFU-UHFFFAOYSA-N
XLogP3.09
TPSA71.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
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-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111694807
1-[1-(1-benzofuran-2-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111378245
1-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
CID 119158209
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424354
1-benzyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 110951004
1-benzyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111492671
1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111694815
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111272872
1-benzyl-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide
CID 119115546
(1R)-1-(1-benzofuran-2-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine
CID 94026757
1-[(2-bromophenyl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylguanidine;hydroiodide
CID 111541731
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine
CID 111282673

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The IUPAC name of 1-(1-benzofuran-2-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide (CID 111694819) is 1-(1-benzofuran-2-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzofuran-2-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1-benzofuran-2-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide is CCN/C(=N\Cc1nnc(C)n1C)N(C)Cc1cc2ccccc2o1.I.
What is the InChIKey of 1-(1-benzofuran-2-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The InChIKey is XOGORDHTYWWIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O.HI/c1-5-19-18(20-11-17-22-21-13(2)24(17)4)23(3)12-15-10-14-8-6-7-9-16(14)25-15;/h6-10H,5,11-12H2,1-4H3,(H,19,20);1H.
What are the key properties of 1-(1-benzofuran-2-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide?
1-(1-benzofuran-2-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide has a molecular weight of 468.34 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111694819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).