1-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2,3-dimethylguanidine

C18H21N3O — CID 75493790

IUPAC1-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2,3-dimethylguanidine
SMILESC/N=C(\NC)NCc1ccc(-c2ccc3c(c2)CCO3)cc1
InChIInChI=1S/C18H21N3O/c1-19-18(20-2)21-12-13-3-5-14(6-4-13)15-7-8-17-16(11-15)9-10-22-17/h3-8,11H,9-10,12H2,1-2H3,(H2,19,20,21)
InChIKeyQUOMTMUQUUAVJW-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.58
Rot. Bonds3

About 1-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2,3-dimethylguanidine

1-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2,3-dimethylguanidine (PubChem CID 75493790) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 1-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2,3-dimethylguanidine.

Molecular Properties

Compound Name1-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2,3-dimethylguanidine
PubChem CID75493790
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name1-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2,3-dimethylguanidine
SMILESC/N=C(\NC)NCc1ccc(-c2ccc3c(c2)CCO3)cc1
InChIInChI=1S/C18H21N3O/c1-19-18(20-2)21-12-13-3-5-14(6-4-13)15-7-8-17-16(11-15)9-10-22-17/h3-8,11H,9-10,12H2,1-2H3,(H2,19,20,21)
InChIKeyQUOMTMUQUUAVJW-UHFFFAOYSA-N
XLogP2.58
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111089569
3-amino-N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]butanamide
CID 119758146
sodium 4-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-4-oxobutanoate
CID 167799892
2-amino-N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-3-methoxypropanamide
CID 120988039
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111562226
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111563049
1-[(5-bromothiophen-2-yl)methyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine
CID 111563242
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111562757
3-[[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111563298
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111562525
N-butan-2-yl-4-[[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111562479
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-oxopropanamide
CID 115175685

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2,3-dimethylguanidine?
The IUPAC name of 1-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2,3-dimethylguanidine (CID 75493790) is 1-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2,3-dimethylguanidine.
What is the SMILES notation for 1-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2,3-dimethylguanidine?
The canonical SMILES for 1-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2,3-dimethylguanidine is C/N=C(\NC)NCc1ccc(-c2ccc3c(c2)CCO3)cc1.
What is the InChIKey of 1-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2,3-dimethylguanidine?
The InChIKey is QUOMTMUQUUAVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-19-18(20-2)21-12-13-3-5-14(6-4-13)15-7-8-17-16(11-15)9-10-22-17/h3-8,11H,9-10,12H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2,3-dimethylguanidine?
1-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2,3-dimethylguanidine has a molecular weight of 295.39 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2,3-dimethylguanidine is sourced from PubChem (CID 75493790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).