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

C21H29ClIN3O3 — CID 111882700

IUPAC1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1Cl)NCCc1ccc(OC)c(OC)c1OC.I
InChIInChI=1S/C21H28ClN3O3.HI/c1-23-21(24-13-11-15-7-5-6-8-17(15)22)25-14-12-16-9-10-18(26-2)20(28-4)19(16)27-3;/h5-10H,11-14H2,1-4H3,(H2,23,24,25);1H
InChIKeyDXMZVDWIGYPRJB-UHFFFAOYSA-N
MW533.84 g/mol
LogP3.93
Rot. Bonds9

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

1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111882700) has the molecular formula C21H29ClIN3O3 and a molecular weight of 533.84 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111882700
Molecular FormulaC21H29ClIN3O3
Molecular Weight533.84 g/mol
Exact Mass533.09
IUPAC Name1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1Cl)NCCc1ccc(OC)c(OC)c1OC.I
InChIInChI=1S/C21H28ClN3O3.HI/c1-23-21(24-13-11-15-7-5-6-8-17(15)22)25-14-12-16-9-10-18(26-2)20(28-4)19(16)27-3;/h5-10H,11-14H2,1-4H3,(H2,23,24,25);1H
InChIKeyDXMZVDWIGYPRJB-UHFFFAOYSA-N
XLogP3.93
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.84
LogP ≤ 53.93
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'}

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Related Compounds

1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111265216
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111196482
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111882896
2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111192179
2-methyl-1-(2-phenylsulfanylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111373282
1-[(3-chlorophenyl)methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111176882
2-methyl-1-(3-methylbutyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110977133
2-methyl-1-(2-methylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111180367
2-methyl-1-[2-(2,3,4-trimethoxyphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377291
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111589068
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111610257
2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111000459

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide (CID 111882700) is 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1ccccc1Cl)NCCc1ccc(OC)c(OC)c1OC.I.
What is the InChIKey of 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is DXMZVDWIGYPRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3.HI/c1-23-21(24-13-11-15-7-5-6-8-17(15)22)25-14-12-16-9-10-18(26-2)20(28-4)19(16)27-3;/h5-10H,11-14H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 533.84 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111882700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).