3-ethyl-1,1-dimethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine

C15H21N3O — CID 111603661

IUPAC3-ethyl-1,1-dimethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
SMILESCCN/C(=N/Cc1oc2ccccc2c1C)N(C)C
InChIInChI=1S/C15H21N3O/c1-5-16-15(18(3)4)17-10-14-11(2)12-8-6-7-9-13(12)19-14/h6-9H,5,10H2,1-4H3,(H,16,17)
InChIKeyLOIJNJJQJQLVJI-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.77
Rot. Bonds3

About 3-ethyl-1,1-dimethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine

3-ethyl-1,1-dimethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine (PubChem CID 111603661) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-ethyl-1,1-dimethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1,1-dimethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
PubChem CID111603661
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name3-ethyl-1,1-dimethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
SMILESCCN/C(=N/Cc1oc2ccccc2c1C)N(C)C
InChIInChI=1S/C15H21N3O/c1-5-16-15(18(3)4)17-10-14-11(2)12-8-6-7-9-13(12)19-14/h6-9H,5,10H2,1-4H3,(H,16,17)
InChIKeyLOIJNJJQJQLVJI-UHFFFAOYSA-N
XLogP2.77
TPSA40.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-ethyl-1,1-dimethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,2-trimethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603498
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603544
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111602947
N,N-diethyl-3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111603726
methyl 3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-2-methylpropanoate
CID 111602921
1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111985683
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111602495
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111602489
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111603057
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 109418962
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111603751
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111603187

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,1-dimethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The IUPAC name of 3-ethyl-1,1-dimethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine (CID 111603661) is 3-ethyl-1,1-dimethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine.
What is the SMILES notation for 3-ethyl-1,1-dimethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The canonical SMILES for 3-ethyl-1,1-dimethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine is CCN/C(=N/Cc1oc2ccccc2c1C)N(C)C.
What is the InChIKey of 3-ethyl-1,1-dimethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The InChIKey is LOIJNJJQJQLVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-5-16-15(18(3)4)17-10-14-11(2)12-8-6-7-9-13(12)19-14/h6-9H,5,10H2,1-4H3,(H,16,17).
What are the key properties of 3-ethyl-1,1-dimethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
3-ethyl-1,1-dimethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine has a molecular weight of 259.35 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,1-dimethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine is sourced from PubChem (CID 111603661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).