1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide

C24H33IN6O2 — CID 111794531

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(-c2ncn[nH]2)c1)NCCc1ccc(OCC)c(OCC)c1.I
InChIInChI=1S/C24H32N6O2.HI/c1-4-25-24(27-16-19-8-7-9-20(14-19)23-28-17-29-30-23)26-13-12-18-10-11-21(31-5-2)22(15-18)32-6-3;/h7-11,14-15,17H,4-6,12-13,16H2,1-3H3,(H2,25,26,27)(H,28,29,30);1H
InChIKeyBJKDUMZCAQDWGE-UHFFFAOYSA-N
MW564.47 g/mol
LogP4.18
Rot. Bonds11

About 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide

1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111794531) has the molecular formula C24H33IN6O2 and a molecular weight of 564.47 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111794531
Molecular FormulaC24H33IN6O2
Molecular Weight564.47 g/mol
Exact Mass564.17
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(-c2ncn[nH]2)c1)NCCc1ccc(OCC)c(OCC)c1.I
InChIInChI=1S/C24H32N6O2.HI/c1-4-25-24(27-16-19-8-7-9-20(14-19)23-28-17-29-30-23)26-13-12-18-10-11-21(31-5-2)22(15-18)32-6-3;/h7-11,14-15,17H,4-6,12-13,16H2,1-3H3,(H2,25,26,27)(H,28,29,30);1H
InChIKeyBJKDUMZCAQDWGE-UHFFFAOYSA-N
XLogP4.18
TPSA96.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.47
LogP ≤ 54.18
H-Bond Donors ≤ 53
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-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111797609
1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111790637
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111796548
1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111790638
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111214280
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 111245969
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111794487
3-[[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111245636
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111794585
1-ethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111797195
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111213714
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111245564

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide (CID 111794531) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(-c2ncn[nH]2)c1)NCCc1ccc(OCC)c(OCC)c1.I.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is BJKDUMZCAQDWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2.HI/c1-4-25-24(27-16-19-8-7-9-20(14-19)23-28-17-29-30-23)26-13-12-18-10-11-21(31-5-2)22(15-18)32-6-3;/h7-11,14-15,17H,4-6,12-13,16H2,1-3H3,(H2,25,26,27)(H,28,29,30);1H.
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 564.47 g/mol, XLogP of 4.18, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111794531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).