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

C20H26ClN3O3 — CID 111176882

IUPAC1-[(3-chlorophenyl)methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1OC)NCc1cccc(Cl)c1
InChIInChI=1S/C20H26ClN3O3/c1-22-20(24-13-14-6-5-7-16(21)12-14)23-11-10-15-8-9-17(25-2)19(27-4)18(15)26-3/h5-9,12H,10-11,13H2,1-4H3,(H2,22,23,24)
InChIKeyOWAYNIBEDRWYLD-UHFFFAOYSA-N
MW391.90 g/mol
LogP3.27
Rot. Bonds8

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

1-[(3-chlorophenyl)methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine (PubChem CID 111176882) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
PubChem CID111176882
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Name1-[(3-chlorophenyl)methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1OC)NCc1cccc(Cl)c1
InChIInChI=1S/C20H26ClN3O3/c1-22-20(24-13-14-6-5-7-16(21)12-14)23-11-10-15-8-9-17(25-2)19(27-4)18(15)26-3/h5-9,12H,10-11,13H2,1-4H3,(H2,22,23,24)
InChIKeyOWAYNIBEDRWYLD-UHFFFAOYSA-N
XLogP3.27
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 53.27
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'}

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Related Compounds

2-methyl-1-[(3-methylphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111900434
2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111267537
1-[(3-chlorophenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111176370
2-methyl-1-[2-(2,3,4-trimethoxyphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377291
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111196482
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111639934
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111882700
2-methyl-1-(thiophen-3-ylmethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111939813
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111395604
1-[(3-chlorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111176980
1-[(3-chlorophenyl)methyl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111176536
N-[5-[[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
CID 111358174

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine (CID 111176882) is 1-[(3-chlorophenyl)methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine is C/N=C(/NCCc1ccc(OC)c(OC)c1OC)NCc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The InChIKey is OWAYNIBEDRWYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3/c1-22-20(24-13-14-6-5-7-16(21)12-14)23-11-10-15-8-9-17(25-2)19(27-4)18(15)26-3/h5-9,12H,10-11,13H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[(3-chlorophenyl)methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
1-[(3-chlorophenyl)methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine has a molecular weight of 391.90 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111176882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).