1-benzyl-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine

C21H27N3O2 — CID 110953464

IUPAC1-benzyl-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine
SMILESC=CCc1cc(CN/C(=N/C)NCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C21H27N3O2/c1-5-9-18-12-17(13-19(25-3)20(18)26-4)15-24-21(22-2)23-14-16-10-7-6-8-11-16/h5-8,10-13H,1,9,14-15H2,2-4H3,(H2,22,23,24)
InChIKeyWLPADWRICVXPSM-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.30
Rot. Bonds8

About 1-benzyl-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine

1-benzyl-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine (PubChem CID 110953464) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-benzyl-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-benzyl-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine
PubChem CID110953464
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-benzyl-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine
SMILESC=CCc1cc(CN/C(=N/C)NCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C21H27N3O2/c1-5-9-18-12-17(13-19(25-3)20(18)26-4)15-24-21(22-2)23-14-16-10-7-6-8-11-16/h5-8,10-13H,1,9,14-15H2,2-4H3,(H2,22,23,24)
InChIKeyWLPADWRICVXPSM-UHFFFAOYSA-N
XLogP3.30
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.30
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111217482
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969369
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227752
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259512
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394063
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111894235
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111606888
1-(1-benzylpiperidin-4-yl)-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine
CID 110986350
N-tert-butyl-2-[[N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111384378
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910244
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863392
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111093598

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-benzyl-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine (CID 110953464) is 1-benzyl-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-benzyl-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-benzyl-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine is C=CCc1cc(CN/C(=N/C)NCc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 1-benzyl-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine?
The InChIKey is WLPADWRICVXPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-5-9-18-12-17(13-19(25-3)20(18)26-4)15-24-21(22-2)23-14-16-10-7-6-8-11-16/h5-8,10-13H,1,9,14-15H2,2-4H3,(H2,22,23,24).
What are the key properties of 1-benzyl-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine?
1-benzyl-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine has a molecular weight of 353.47 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 110953464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).