1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine

C19H21N3O — CID 111135129

IUPAC1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine
SMILESC/N=C(\NCCc1ccccc1)NCc1cc2ccccc2o1
InChIInChI=1S/C19H21N3O/c1-20-19(21-12-11-15-7-3-2-4-8-15)22-14-17-13-16-9-5-6-10-18(16)23-17/h2-10,13H,11-12,14H2,1H3,(H2,20,21,22)
InChIKeyQOTNRTTZOGSTQF-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.34
Rot. Bonds5

About 1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine

1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine (PubChem CID 111135129) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine
PubChem CID111135129
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine
SMILESC/N=C(\NCCc1ccccc1)NCc1cc2ccccc2o1
InChIInChI=1S/C19H21N3O/c1-20-19(21-12-11-15-7-3-2-4-8-15)22-14-17-13-16-9-5-6-10-18(16)23-17/h2-10,13H,11-12,14H2,1H3,(H2,20,21,22)
InChIKeyQOTNRTTZOGSTQF-UHFFFAOYSA-N
XLogP3.34
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.34
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-(1-benzofuran-2-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111213730
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192181
1-(1-benzofuran-2-ylmethyl)-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 111247491
1-[2-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111770512
1-(1-benzofuran-2-ylmethyl)-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945704
1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111980349
1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474643
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 75532587
1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474642
1-(1-benzofuran-2-ylmethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111887999
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904284
1-(1-benzofuran-2-ylmethyl)-2-benzyl-3-ethylguanidine;hydroiodide
CID 110952279

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine?
The IUPAC name of 1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine (CID 111135129) is 1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine.
What is the SMILES notation for 1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine?
The canonical SMILES for 1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine is C/N=C(\NCCc1ccccc1)NCc1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine?
The InChIKey is QOTNRTTZOGSTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-20-19(21-12-11-15-7-3-2-4-8-15)22-14-17-13-16-9-5-6-10-18(16)23-17/h2-10,13H,11-12,14H2,1H3,(H2,20,21,22).
What are the key properties of 1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine?
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine has a molecular weight of 307.40 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine is sourced from PubChem (CID 111135129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).