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

C20H33IN6O2 — CID 111514723

IUPAC1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ccc(C(C)N/C(=N/C)NCCn2cnnc2CC)cc1OCC.I
InChIInChI=1S/C20H32N6O2.HI/c1-6-19-25-23-14-26(19)12-11-22-20(21-5)24-15(4)16-9-10-17(27-7-2)18(13-16)28-8-3;/h9-10,13-15H,6-8,11-12H2,1-5H3,(H2,21,22,24);1H
InChIKeyCAEFXAKJFHPPJL-UHFFFAOYSA-N
MW516.43 g/mol
LogP3.18
Rot. Bonds10

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

1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111514723) has the molecular formula C20H33IN6O2 and a molecular weight of 516.43 g/mol. Its IUPAC name is 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111514723
Molecular FormulaC20H33IN6O2
Molecular Weight516.43 g/mol
Exact Mass516.17
IUPAC Name1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ccc(C(C)N/C(=N/C)NCCn2cnnc2CC)cc1OCC.I
InChIInChI=1S/C20H32N6O2.HI/c1-6-19-25-23-14-26(19)12-11-22-20(21-5)24-15(4)16-9-10-17(27-7-2)18(13-16)28-8-3;/h9-10,13-15H,6-8,11-12H2,1-5H3,(H2,21,22,24);1H
InChIKeyCAEFXAKJFHPPJL-UHFFFAOYSA-N
XLogP3.18
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.43
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111297747
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 111492574
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111297890
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111298249
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111516314
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111298235
1-[1-(3,4-dipropoxyphenyl)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine
CID 136923677
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111298238
1-[1-(3,4-dichlorophenyl)ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111515730
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492579
tert-butyl N-[2-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111298494
1-[1-(3,4-dichlorophenyl)ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111515731

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111514723) is 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is CCOc1ccc(C(C)N/C(=N/C)NCCn2cnnc2CC)cc1OCC.I.
What is the InChIKey of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is CAEFXAKJFHPPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O2.HI/c1-6-19-25-23-14-26(19)12-11-22-20(21-5)24-15(4)16-9-10-17(27-7-2)18(13-16)28-8-3;/h9-10,13-15H,6-8,11-12H2,1-5H3,(H2,21,22,24);1H.
What are the key properties of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 516.43 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111514723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).