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

C21H28ClN3O3 — CID 111196482

IUPAC1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
SMILESC/N=C(\NCCc1ccc(Cl)cc1)NCCc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C21H28ClN3O3/c1-23-21(24-13-11-15-5-8-17(22)9-6-15)25-14-12-16-7-10-18(26-2)20(28-4)19(16)27-3/h5-10H,11-14H2,1-4H3,(H2,23,24,25)
InChIKeyZBGGYGOLCINQLU-UHFFFAOYSA-N
MW405.93 g/mol
LogP3.32
Rot. Bonds9

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

1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine (PubChem CID 111196482) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
PubChem CID111196482
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
SMILESC/N=C(\NCCc1ccc(Cl)cc1)NCCc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C21H28ClN3O3/c1-23-21(24-13-11-15-5-8-17(22)9-6-15)25-14-12-16-7-10-18(26-2)20(28-4)19(16)27-3/h5-10H,11-14H2,1-4H3,(H2,23,24,25)
InChIKeyZBGGYGOLCINQLU-UHFFFAOYSA-N
XLogP3.32
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 53.32
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'}

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

1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111589068
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111882700
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
2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111000459
2-methyl-1-(thiophen-3-ylmethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111939813
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111265216
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111610257
2-methyl-1-[(3-methylphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111900434
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111639934

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine (CID 111196482) is 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine is C/N=C(\NCCc1ccc(Cl)cc1)NCCc1ccc(OC)c(OC)c1OC.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The InChIKey is ZBGGYGOLCINQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3/c1-23-21(24-13-11-15-5-8-17(22)9-6-15)25-14-12-16-7-10-18(26-2)20(28-4)19(16)27-3/h5-10H,11-14H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine has a molecular weight of 405.93 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111196482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).