1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine

C21H29N3O2 — CID 111202606

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
SMILESC/N=C(/NCc1ccc(OC)c(OC)c1)NCC(C)(C)c1ccccc1
InChIInChI=1S/C21H29N3O2/c1-21(2,17-9-7-6-8-10-17)15-24-20(22-3)23-14-16-11-12-18(25-4)19(13-16)26-5/h6-13H,14-15H2,1-5H3,(H2,22,23,24)
InChIKeyKFUJOUYHSJCULW-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.35
Rot. Bonds7

About 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine (PubChem CID 111202606) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
PubChem CID111202606
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
SMILESC/N=C(/NCc1ccc(OC)c(OC)c1)NCC(C)(C)c1ccccc1
InChIInChI=1S/C21H29N3O2/c1-21(2,17-9-7-6-8-10-17)15-24-20(22-3)23-14-16-11-12-18(25-4)19(13-16)26-5/h6-13H,14-15H2,1-5H3,(H2,22,23,24)
InChIKeyKFUJOUYHSJCULW-UHFFFAOYSA-N
XLogP3.35
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948122
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine
CID 111200862
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111203047
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111625647
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111948668
1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine
CID 109464778
1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948242
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111200735
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111948657
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111846086
tert-butyl N-[1-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
CID 111773271
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201293

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine (CID 111202606) is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine is C/N=C(/NCc1ccc(OC)c(OC)c1)NCC(C)(C)c1ccccc1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine?
The InChIKey is KFUJOUYHSJCULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-21(2,17-9-7-6-8-10-17)15-24-20(22-3)23-14-16-11-12-18(25-4)19(13-16)26-5/h6-13H,14-15H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine?
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine has a molecular weight of 355.48 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine is sourced from PubChem (CID 111202606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).