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

C20H27N3O3 — CID 111243917

IUPAC2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(C)cc1)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H27N3O3/c1-14-6-8-15(9-7-14)12-22-20(21-2)23-13-16-10-17(24-3)19(26-5)18(11-16)25-4/h6-11H,12-13H2,1-5H3,(H2,21,22,23)
InChIKeyFRPUKZISBWRFCZ-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.89
Rot. Bonds7

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

2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111243917) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111243917
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(C)cc1)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H27N3O3/c1-14-6-8-15(9-7-14)12-22-20(21-2)23-13-16-10-17(24-3)19(26-5)18(11-16)25-4/h6-11H,12-13H2,1-5H3,(H2,21,22,23)
InChIKeyFRPUKZISBWRFCZ-UHFFFAOYSA-N
XLogP2.89
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.89
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-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111243916
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244417
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376658
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111131644
2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376896
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377393
2-methyl-1-[2-(4-methylphenyl)sulfanylethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111375784
2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377997
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376716
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111589183
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377475

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111243917) is 2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is C/N=C(\NCc1ccc(C)cc1)NCc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is FRPUKZISBWRFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14-6-8-15(9-7-14)12-22-20(21-2)23-13-16-10-17(24-3)19(26-5)18(11-16)25-4/h6-11H,12-13H2,1-5H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 357.45 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111243917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).