1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide

C22H32IN3O4 — CID 111183743

IUPAC1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCCc1ccc(OC)c(OC)c1OC.I
InChIInChI=1S/C22H31N3O4.HI/c1-6-23-22(25-15-16-7-10-18(26-2)11-8-16)24-14-13-17-9-12-19(27-3)21(29-5)20(17)28-4;/h7-12H,6,13-15H2,1-5H3,(H2,23,24,25);1H
InChIKeyXTYHGXLDVOXRMU-UHFFFAOYSA-N
MW529.42 g/mol
LogP3.64
Rot. Bonds10

About 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide

1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111183743) has the molecular formula C22H32IN3O4 and a molecular weight of 529.42 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111183743
Molecular FormulaC22H32IN3O4
Molecular Weight529.42 g/mol
Exact Mass529.14
IUPAC Name1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCCc1ccc(OC)c(OC)c1OC.I
InChIInChI=1S/C22H31N3O4.HI/c1-6-23-22(25-15-16-7-10-18(26-2)11-8-16)24-14-13-17-9-12-19(27-3)21(29-5)20(17)28-4;/h7-12H,6,13-15H2,1-5H3,(H2,23,24,25);1H
InChIKeyXTYHGXLDVOXRMU-UHFFFAOYSA-N
XLogP3.64
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.42
LogP ≤ 53.64
H-Bond Donors ≤ 52
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

2-benzyl-1-ethyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110952276
1-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111420951
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111636430
1-ethyl-2-[(3-methylphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111900735
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111882896
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111938175
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111358223
2-benzyl-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110953528
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111171207
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)propyl]guanidine
CID 111183150
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249326
1-ethyl-2-(3-phenylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111198420

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide (CID 111183743) is 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)cc1)NCCc1ccc(OC)c(OC)c1OC.I.
What is the InChIKey of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is XTYHGXLDVOXRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4.HI/c1-6-23-22(25-15-16-7-10-18(26-2)11-8-16)24-14-13-17-9-12-19(27-3)21(29-5)20(17)28-4;/h7-12H,6,13-15H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 529.42 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111183743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).