2-[2-(diethylamino)propyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide

C20H35IN4O — CID 111563393

IUPAC2-[2-(diethylamino)propyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N(CC)CC)NCCc1ccc2c(c1)CCO2.I
InChIInChI=1S/C20H34N4O.HI/c1-5-21-20(23-15-16(4)24(6-2)7-3)22-12-10-17-8-9-19-18(14-17)11-13-25-19;/h8-9,14,16H,5-7,10-13,15H2,1-4H3,(H2,21,22,23);1H
InChIKeyPSZQFRKSBOYMJF-UHFFFAOYSA-N
MW474.43 g/mol
LogP3.07
Rot. Bonds9

About 2-[2-(diethylamino)propyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide

2-[2-(diethylamino)propyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111563393) has the molecular formula C20H35IN4O and a molecular weight of 474.43 g/mol. Its IUPAC name is 2-[2-(diethylamino)propyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(diethylamino)propyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide
PubChem CID111563393
Molecular FormulaC20H35IN4O
Molecular Weight474.43 g/mol
Exact Mass474.19
IUPAC Name2-[2-(diethylamino)propyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N(CC)CC)NCCc1ccc2c(c1)CCO2.I
InChIInChI=1S/C20H34N4O.HI/c1-5-21-20(23-15-16(4)24(6-2)7-3)22-12-10-17-8-9-19-18(14-17)11-13-25-19;/h8-9,14,16H,5-7,10-13,15H2,1-4H3,(H2,21,22,23);1H
InChIKeyPSZQFRKSBOYMJF-UHFFFAOYSA-N
XLogP3.07
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 53.07
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-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 111562365
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111563769
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111563759
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111563760
N-[4-[[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111563113
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide
CID 111985760
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111982856
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111563323
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111562403
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111562405
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine
CID 109495609
1-[4-[[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111563353

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)propyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[2-(diethylamino)propyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide (CID 111563393) is 2-[2-(diethylamino)propyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(diethylamino)propyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(diethylamino)propyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(C)N(CC)CC)NCCc1ccc2c(c1)CCO2.I.
What is the InChIKey of 2-[2-(diethylamino)propyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is PSZQFRKSBOYMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O.HI/c1-5-21-20(23-15-16(4)24(6-2)7-3)22-12-10-17-8-9-19-18(14-17)11-13-25-19;/h8-9,14,16H,5-7,10-13,15H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 2-[2-(diethylamino)propyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide?
2-[2-(diethylamino)propyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 474.43 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)propyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111563393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).