1-benzyl-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine

C20H27N3O2 — CID 110952136

IUPAC1-benzyl-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
SMILESCCCOc1ccc(CN/C(=N/C)NCc2ccccc2)cc1OC
InChIInChI=1S/C20H27N3O2/c1-4-12-25-18-11-10-17(13-19(18)24-3)15-23-20(21-2)22-14-16-8-6-5-7-9-16/h5-11,13H,4,12,14-15H2,1-3H3,(H2,21,22,23)
InChIKeyQKLBEXHXBBFRPL-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.35
Rot. Bonds8

About 1-benzyl-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine

1-benzyl-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine (PubChem CID 110952136) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-benzyl-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-benzyl-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
PubChem CID110952136
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name1-benzyl-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
SMILESCCCOc1ccc(CN/C(=N/C)NCc2ccccc2)cc1OC
InChIInChI=1S/C20H27N3O2/c1-4-12-25-18-11-10-17(13-19(18)24-3)15-23-20(21-2)22-14-16-8-6-5-7-9-16/h5-11,13H,4,12,14-15H2,1-3H3,(H2,21,22,23)
InChIKeyQKLBEXHXBBFRPL-UHFFFAOYSA-N
XLogP3.35
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
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-[(4-fluorophenyl)methyl]-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 111232993
1-[(3-fluorophenyl)methyl]-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 111876615
1-(furan-2-ylmethyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 110933741
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111259711
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111939285
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472791
1-(4-ethoxybutyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 111944307
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898021
1-(2-methoxy-3,3-dimethylbutyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111710162
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881593
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413906
1-butyl-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111152158

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-benzyl-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine (CID 110952136) is 1-benzyl-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-benzyl-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-benzyl-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine is CCCOc1ccc(CN/C(=N/C)NCc2ccccc2)cc1OC.
What is the InChIKey of 1-benzyl-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is QKLBEXHXBBFRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-4-12-25-18-11-10-17(13-19(18)24-3)15-23-20(21-2)22-14-16-8-6-5-7-9-16/h5-11,13H,4,12,14-15H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-benzyl-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine?
1-benzyl-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 341.46 g/mol, XLogP of 3.35, 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-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 110952136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).