1-(1-benzofuran-2-ylmethyl)-3-[[3-(hydroxymethyl)phenyl]methyl]-1,2-dimethylguanidine

C20H23N3O2 — CID 119158205

IUPAC1-(1-benzofuran-2-ylmethyl)-3-[[3-(hydroxymethyl)phenyl]methyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCc1cccc(CO)c1)N(C)Cc1cc2ccccc2o1
InChIInChI=1S/C20H23N3O2/c1-21-20(22-12-15-6-5-7-16(10-15)14-24)23(2)13-18-11-17-8-3-4-9-19(17)25-18/h3-11,24H,12-14H2,1-2H3,(H,21,22)
InChIKeyFRMSOUMELXQMJH-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.13
Rot. Bonds5

About 1-(1-benzofuran-2-ylmethyl)-3-[[3-(hydroxymethyl)phenyl]methyl]-1,2-dimethylguanidine

1-(1-benzofuran-2-ylmethyl)-3-[[3-(hydroxymethyl)phenyl]methyl]-1,2-dimethylguanidine (PubChem CID 119158205) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylmethyl)-3-[[3-(hydroxymethyl)phenyl]methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-(1-benzofuran-2-ylmethyl)-3-[[3-(hydroxymethyl)phenyl]methyl]-1,2-dimethylguanidine
PubChem CID119158205
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name1-(1-benzofuran-2-ylmethyl)-3-[[3-(hydroxymethyl)phenyl]methyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCc1cccc(CO)c1)N(C)Cc1cc2ccccc2o1
InChIInChI=1S/C20H23N3O2/c1-21-20(22-12-15-6-5-7-16(10-15)14-24)23(2)13-18-11-17-8-3-4-9-19(17)25-18/h3-11,24H,12-14H2,1-2H3,(H,21,22)
InChIKeyFRMSOUMELXQMJH-UHFFFAOYSA-N
XLogP3.13
TPSA61.00 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 ≤ 53.13
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-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111991121
1-(1-benzofuran-2-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2-dimethylguanidine
CID 119152433
1-(1-benzofuran-2-ylmethyl)-3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethylguanidine
CID 119155081
1-(1-benzofuran-2-ylmethyl)-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 86778288
1-benzyl-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110951285
1-(1-benzofuran-2-ylmethyl)-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide
CID 119153693
1-benzyl-3-[[3-(dimethylamino)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110951993
1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111694815
N-(1-benzofuran-2-ylmethyl)-N,2-dimethylpropanamide
CID 110732890
3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 110950668
3-[[1-benzofuran-2-ylmethyl(methyl)carbamoyl]amino]propanoic acid
CID 122018707
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111135129

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-ylmethyl)-3-[[3-(hydroxymethyl)phenyl]methyl]-1,2-dimethylguanidine?
The IUPAC name of 1-(1-benzofuran-2-ylmethyl)-3-[[3-(hydroxymethyl)phenyl]methyl]-1,2-dimethylguanidine (CID 119158205) is 1-(1-benzofuran-2-ylmethyl)-3-[[3-(hydroxymethyl)phenyl]methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-(1-benzofuran-2-ylmethyl)-3-[[3-(hydroxymethyl)phenyl]methyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-(1-benzofuran-2-ylmethyl)-3-[[3-(hydroxymethyl)phenyl]methyl]-1,2-dimethylguanidine is C/N=C(\NCc1cccc(CO)c1)N(C)Cc1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-ylmethyl)-3-[[3-(hydroxymethyl)phenyl]methyl]-1,2-dimethylguanidine?
The InChIKey is FRMSOUMELXQMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-21-20(22-12-15-6-5-7-16(10-15)14-24)23(2)13-18-11-17-8-3-4-9-19(17)25-18/h3-11,24H,12-14H2,1-2H3,(H,21,22).
What are the key properties of 1-(1-benzofuran-2-ylmethyl)-3-[[3-(hydroxymethyl)phenyl]methyl]-1,2-dimethylguanidine?
1-(1-benzofuran-2-ylmethyl)-3-[[3-(hydroxymethyl)phenyl]methyl]-1,2-dimethylguanidine has a molecular weight of 337.42 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-ylmethyl)-3-[[3-(hydroxymethyl)phenyl]methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 119158205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).