1-(1-benzofuran-2-ylmethyl)-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine

C19H30N4O — CID 111247491

IUPAC1-(1-benzofuran-2-ylmethyl)-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
SMILESC/N=C(\NCCN(C(C)C)C(C)C)NCc1cc2ccccc2o1
InChIInChI=1S/C19H30N4O/c1-14(2)23(15(3)4)11-10-21-19(20-5)22-13-17-12-16-8-6-7-9-18(16)24-17/h6-9,12,14-15H,10-11,13H2,1-5H3,(H2,20,21,22)
InChIKeyYUFIFVLLHJREIQ-UHFFFAOYSA-N
MW330.48 g/mol
LogP3.22
Rot. Bonds7

About 1-(1-benzofuran-2-ylmethyl)-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine

1-(1-benzofuran-2-ylmethyl)-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine (PubChem CID 111247491) has the molecular formula C19H30N4O and a molecular weight of 330.48 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylmethyl)-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1-benzofuran-2-ylmethyl)-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
PubChem CID111247491
Molecular FormulaC19H30N4O
Molecular Weight330.48 g/mol
Exact Mass330.24
IUPAC Name1-(1-benzofuran-2-ylmethyl)-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
SMILESC/N=C(\NCCN(C(C)C)C(C)C)NCc1cc2ccccc2o1
InChIInChI=1S/C19H30N4O/c1-14(2)23(15(3)4)11-10-21-19(20-5)22-13-17-12-16-8-6-7-9-18(16)24-17/h6-9,12,14-15H,10-11,13H2,1-5H3,(H2,20,21,22)
InChIKeyYUFIFVLLHJREIQ-UHFFFAOYSA-N
XLogP3.22
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 53.22
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)-2-methyl-3-(2-phenylethyl)guanidine
CID 111135129
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 75532587
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192181
1-(1-benzofuran-2-ylmethyl)-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945704
1-(1-benzofuran-2-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111213730
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904284
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111247767
1-[2-[di(propan-2-yl)amino]ethyl]-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine
CID 111783225
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111513341
2-[[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111382894
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111248533
1-[2-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111770512

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-ylmethyl)-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine?
The IUPAC name of 1-(1-benzofuran-2-ylmethyl)-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine (CID 111247491) is 1-(1-benzofuran-2-ylmethyl)-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(1-benzofuran-2-ylmethyl)-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine?
The canonical SMILES for 1-(1-benzofuran-2-ylmethyl)-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine is C/N=C(\NCCN(C(C)C)C(C)C)NCc1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-ylmethyl)-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine?
The InChIKey is YUFIFVLLHJREIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O/c1-14(2)23(15(3)4)11-10-21-19(20-5)22-13-17-12-16-8-6-7-9-18(16)24-17/h6-9,12,14-15H,10-11,13H2,1-5H3,(H2,20,21,22).
What are the key properties of 1-(1-benzofuran-2-ylmethyl)-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine?
1-(1-benzofuran-2-ylmethyl)-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine has a molecular weight of 330.48 g/mol, XLogP of 3.22, 7 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-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine is sourced from PubChem (CID 111247491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).