2-(1-benzofuran-2-ylmethyl)-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide

C21H35IN4O — CID 110997770

IUPAC2-(1-benzofuran-2-ylmethyl)-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc2ccccc2o1)NC(C)CCCN(CC)CC.I
InChIInChI=1S/C21H34N4O.HI/c1-5-22-21(24-17(4)11-10-14-25(6-2)7-3)23-16-19-15-18-12-8-9-13-20(18)26-19;/h8-9,12-13,15,17H,5-7,10-11,14,16H2,1-4H3,(H2,22,23,24);1H
InChIKeyVETPYXJKJNSUQY-UHFFFAOYSA-N
MW486.44 g/mol
LogP4.62
Rot. Bonds10

About 2-(1-benzofuran-2-ylmethyl)-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide

2-(1-benzofuran-2-ylmethyl)-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide (PubChem CID 110997770) has the molecular formula C21H35IN4O and a molecular weight of 486.44 g/mol. Its IUPAC name is 2-(1-benzofuran-2-ylmethyl)-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(1-benzofuran-2-ylmethyl)-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide
PubChem CID110997770
Molecular FormulaC21H35IN4O
Molecular Weight486.44 g/mol
Exact Mass486.19
IUPAC Name2-(1-benzofuran-2-ylmethyl)-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc2ccccc2o1)NC(C)CCCN(CC)CC.I
InChIInChI=1S/C21H34N4O.HI/c1-5-22-21(24-17(4)11-10-14-25(6-2)7-3)23-16-19-15-18-12-8-9-13-20(18)26-19;/h8-9,12-13,15,17H,5-7,10-11,14,16H2,1-4H3,(H2,22,23,24);1H
InChIKeyVETPYXJKJNSUQY-UHFFFAOYSA-N
XLogP4.62
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 54.62
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-(1H-indol-2-ylmethyl)guanidine;hydroiodide
CID 110998394
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110999054
2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110979840
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 110998557
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 110999102
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 110997693
2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712062
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 110999885
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine
CID 110997735
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-(quinolin-4-ylmethyl)guanidine
CID 111968201
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110998226
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111779770

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-ylmethyl)-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-(1-benzofuran-2-ylmethyl)-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide (CID 110997770) is 2-(1-benzofuran-2-ylmethyl)-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-(1-benzofuran-2-ylmethyl)-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-(1-benzofuran-2-ylmethyl)-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cc2ccccc2o1)NC(C)CCCN(CC)CC.I.
What is the InChIKey of 2-(1-benzofuran-2-ylmethyl)-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide?
The InChIKey is VETPYXJKJNSUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O.HI/c1-5-22-21(24-17(4)11-10-14-25(6-2)7-3)23-16-19-15-18-12-8-9-13-20(18)26-19;/h8-9,12-13,15,17H,5-7,10-11,14,16H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 2-(1-benzofuran-2-ylmethyl)-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide?
2-(1-benzofuran-2-ylmethyl)-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide has a molecular weight of 486.44 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-ylmethyl)-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 110997770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).