1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine

C22H31N3O4 — CID 111589183

IUPAC1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(\NCCc1ccc(C)c(OC)c1)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H31N3O4/c1-15-7-8-16(11-18(15)26-3)9-10-24-22(23-2)25-14-17-12-19(27-4)21(29-6)20(13-17)28-5/h7-8,11-13H,9-10,14H2,1-6H3,(H2,23,24,25)
InChIKeyMHRYCRDMBIGVJI-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.94
Rot. Bonds9

About 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine

1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111589183) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111589183
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(\NCCc1ccc(C)c(OC)c1)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H31N3O4/c1-15-7-8-16(11-18(15)26-3)9-10-24-22(23-2)25-14-17-12-19(27-4)21(29-6)20(13-17)28-5/h7-8,11-13H,9-10,14H2,1-6H3,(H2,23,24,25)
InChIKeyMHRYCRDMBIGVJI-UHFFFAOYSA-N
XLogP2.94
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(3-methylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376867
1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111589362
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111243917
1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111590027
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111589068
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111243916
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111589398
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111588468
methyl N-[4-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111589499
2-methyl-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377039
2-methyl-1-[2-(2,3,4-trimethoxyphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377291

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111589183) is 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is C/N=C(\NCCc1ccc(C)c(OC)c1)NCc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is MHRYCRDMBIGVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-15-7-8-16(11-18(15)26-3)9-10-24-22(23-2)25-14-17-12-19(27-4)21(29-6)20(13-17)28-5/h7-8,11-13H,9-10,14H2,1-6H3,(H2,23,24,25).
What are the key properties of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 401.51 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111589183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).