1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine

C20H23N3O2 — CID 111603811

IUPAC1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1cccc(OC)c1)NCc1oc2ccccc2c1C
InChIInChI=1S/C20H23N3O2/c1-14-17-9-4-5-10-18(17)25-19(14)13-23-20(21-2)22-12-15-7-6-8-16(11-15)24-3/h4-11H,12-13H2,1-3H3,(H2,21,22,23)
InChIKeyABZZFVKDZNIUSB-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.62
Rot. Bonds5

About 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine

1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine (PubChem CID 111603811) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
PubChem CID111603811
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1cccc(OC)c1)NCc1oc2ccccc2c1C
InChIInChI=1S/C20H23N3O2/c1-14-17-9-4-5-10-18(17)25-19(14)13-23-20(21-2)22-12-15-7-6-8-16(11-15)24-3/h4-11H,12-13H2,1-3H3,(H2,21,22,23)
InChIKeyABZZFVKDZNIUSB-UHFFFAOYSA-N
XLogP3.62
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.62
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-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111248992
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603352
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111603543
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111603441
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111602935
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111603440
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111602934
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111602785
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111603785
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603496
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603857
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111603396

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine (CID 111603811) is 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine is C/N=C(\NCc1cccc(OC)c1)NCc1oc2ccccc2c1C.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The InChIKey is ABZZFVKDZNIUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-14-17-9-4-5-10-18(17)25-19(14)13-23-20(21-2)22-12-15-7-6-8-16(11-15)24-3/h4-11H,12-13H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine has a molecular weight of 337.42 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine is sourced from PubChem (CID 111603811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).