1-[(4-ethoxyphenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide

C18H29IN6O — CID 111275016

IUPAC1-[(4-ethoxyphenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1CC)N(C)Cc1ccc(OCC)cc1.I
InChIInChI=1S/C18H28N6O.HI/c1-5-19-18(20-12-17-22-21-14-24(17)6-2)23(4)13-15-8-10-16(11-9-15)25-7-3;/h8-11,14H,5-7,12-13H2,1-4H3,(H,19,20);1H
InChIKeyATGQPGVWGNVVQQ-UHFFFAOYSA-N
MW472.38 g/mol
LogP2.91
Rot. Bonds8

About 1-[(4-ethoxyphenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide

1-[(4-ethoxyphenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide (PubChem CID 111275016) has the molecular formula C18H29IN6O and a molecular weight of 472.38 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide
PubChem CID111275016
Molecular FormulaC18H29IN6O
Molecular Weight472.38 g/mol
Exact Mass472.14
IUPAC Name1-[(4-ethoxyphenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1CC)N(C)Cc1ccc(OCC)cc1.I
InChIInChI=1S/C18H28N6O.HI/c1-5-19-18(20-12-17-22-21-14-24(17)6-2)23(4)13-15-8-10-16(11-9-15)25-7-3;/h8-11,14H,5-7,12-13H2,1-4H3,(H,19,20);1H
InChIKeyATGQPGVWGNVVQQ-UHFFFAOYSA-N
XLogP2.91
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 52.91
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-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111275270
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine
CID 111293803
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
3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine
CID 111281729
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111274738
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine
CID 111294681
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111275072
4-[[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111275206
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111514027
2-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 111275416
3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1-methylguanidine
CID 109391084
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111275606

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide (CID 111275016) is 1-[(4-ethoxyphenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide is CCN/C(=N\Cc1nncn1CC)N(C)Cc1ccc(OCC)cc1.I.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide?
The InChIKey is ATGQPGVWGNVVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O.HI/c1-5-19-18(20-12-17-22-21-14-24(17)6-2)23(4)13-15-8-10-16(11-9-15)25-7-3;/h8-11,14H,5-7,12-13H2,1-4H3,(H,19,20);1H.
What are the key properties of 1-[(4-ethoxyphenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide?
1-[(4-ethoxyphenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide has a molecular weight of 472.38 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111275016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).