2-methyl-1-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine

C24H35N3O4 — CID 111377092

IUPAC2-methyl-1-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(\NCc1cccc(COC(C)(C)C)c1)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H35N3O4/c1-24(2,3)31-16-18-10-8-9-17(11-18)14-26-23(25-4)27-15-19-12-20(28-5)22(30-7)21(13-19)29-6/h8-13H,14-16H2,1-7H3,(H2,25,26,27)
InChIKeyJGHOTPUUFJELAF-UHFFFAOYSA-N
MW429.56 g/mol
LogP3.89
Rot. Bonds9

About 2-methyl-1-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine

2-methyl-1-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111377092) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is 2-methyl-1-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111377092
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC Name2-methyl-1-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(\NCc1cccc(COC(C)(C)C)c1)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H35N3O4/c1-24(2,3)31-16-18-10-8-9-17(11-18)14-26-23(25-4)27-15-19-12-20(28-5)22(30-7)21(13-19)29-6/h8-13H,14-16H2,1-7H3,(H2,25,26,27)
InChIKeyJGHOTPUUFJELAF-UHFFFAOYSA-N
XLogP3.89
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.89
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

1-[(3-fluorophenyl)methyl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
CID 111877365
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377990
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 111711296
3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111377989
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 111902882
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376658
2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376867
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111243917
1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111797199
1-[(3-butoxyphenyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377940
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111131644

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111377092) is 2-methyl-1-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is C/N=C(\NCc1cccc(COC(C)(C)C)c1)NCc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 2-methyl-1-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is JGHOTPUUFJELAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4/c1-24(2,3)31-16-18-10-8-9-17(11-18)14-26-23(25-4)27-15-19-12-20(28-5)22(30-7)21(13-19)29-6/h8-13H,14-16H2,1-7H3,(H2,25,26,27).
What are the key properties of 2-methyl-1-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
2-methyl-1-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 429.56 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111377092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).