1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine;hydroiodide

C22H32IN3O3 — CID 111999696

IUPAC1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1C)NCC(O)c1ccc(OC)c(OC)c1.I
InChIInChI=1S/C22H31N3O3.HI/c1-6-23-22(24-13-18-8-7-15(2)11-16(18)3)25-14-19(26)17-9-10-20(27-4)21(12-17)28-5;/h7-12,19,26H,6,13-14H2,1-5H3,(H2,23,24,25);1H
InChIKeyUADGRTPPLOQTCX-UHFFFAOYSA-N
MW513.42 g/mol
LogP3.73
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111999696) has the molecular formula C22H32IN3O3 and a molecular weight of 513.42 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111999696
Molecular FormulaC22H32IN3O3
Molecular Weight513.42 g/mol
Exact Mass513.15
IUPAC Name1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1C)NCC(O)c1ccc(OC)c(OC)c1.I
InChIInChI=1S/C22H31N3O3.HI/c1-6-23-22(24-13-18-8-7-15(2)11-16(18)3)25-14-19(26)17-9-10-20(27-4)21(12-17)28-5;/h7-12,19,26H,6,13-14H2,1-5H3,(H2,23,24,25);1H
InChIKeyUADGRTPPLOQTCX-UHFFFAOYSA-N
XLogP3.73
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.42
LogP ≤ 53.73
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111999409
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217826
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111901364
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111938175
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111225204
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111665669
1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111986622
1-ethyl-3-[2-(4-methylphenyl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111622038
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245214
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111607882
1-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111359835
1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111998306

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine;hydroiodide (CID 111999696) is 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)cc1C)NCC(O)c1ccc(OC)c(OC)c1.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is UADGRTPPLOQTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3.HI/c1-6-23-22(24-13-18-8-7-15(2)11-16(18)3)25-14-19(26)17-9-10-20(27-4)21(12-17)28-5;/h7-12,19,26H,6,13-14H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 513.42 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111999696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).