1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide

C23H35IN4O2 — CID 111215210

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN(C)C)c1)NCCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C23H34N4O2.HI/c1-6-24-23(26-16-19-8-7-9-20(14-19)17-27(2)3)25-13-12-18-10-11-21(28-4)22(15-18)29-5;/h7-11,14-15H,6,12-13,16-17H2,1-5H3,(H2,24,25,26);1H
InChIKeyANYYOAIQUKWRAJ-UHFFFAOYSA-N
MW526.46 g/mol
LogP3.68
Rot. Bonds10

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111215210) has the molecular formula C23H35IN4O2 and a molecular weight of 526.46 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
PubChem CID111215210
Molecular FormulaC23H35IN4O2
Molecular Weight526.46 g/mol
Exact Mass526.18
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN(C)C)c1)NCCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C23H34N4O2.HI/c1-6-24-23(26-16-19-8-7-9-20(14-19)17-27(2)3)25-13-12-18-10-11-21(28-4)22(15-18)29-5;/h7-11,14-15H,6,12-13,16-17H2,1-5H3,(H2,24,25,26);1H
InChIKeyANYYOAIQUKWRAJ-UHFFFAOYSA-N
XLogP3.68
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.46
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169821
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111064448
2-benzyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 110953561
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134612
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111389696
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine
CID 111213941
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111389697
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111396586
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111213714
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111588989
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111214280
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine
CID 111213165

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide (CID 111215210) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cccc(CN(C)C)c1)NCCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is ANYYOAIQUKWRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2.HI/c1-6-24-23(26-16-19-8-7-9-20(14-19)17-27(2)3)25-13-12-18-10-11-21(28-4)22(15-18)29-5;/h7-11,14-15H,6,12-13,16-17H2,1-5H3,(H2,24,25,26);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 526.46 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111215210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).