2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

C19H29IN4O — CID 111261600

IUPAC2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc2ccccc2o1)NCC1CCCN1CC.I
InChIInChI=1S/C19H28N4O.HI/c1-3-20-19(21-13-16-9-7-11-23(16)4-2)22-14-17-12-15-8-5-6-10-18(15)24-17;/h5-6,8,10,12,16H,3-4,7,9,11,13-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyUTIREFFXKNQSGQ-UHFFFAOYSA-N
MW456.37 g/mol
LogP3.59
Rot. Bonds6

About 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111261600) has the molecular formula C19H29IN4O and a molecular weight of 456.37 g/mol. Its IUPAC name is 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
PubChem CID111261600
Molecular FormulaC19H29IN4O
Molecular Weight456.37 g/mol
Exact Mass456.14
IUPAC Name2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc2ccccc2o1)NCC1CCCN1CC.I
InChIInChI=1S/C19H28N4O.HI/c1-3-20-19(21-13-16-9-7-11-23(16)4-2)22-14-17-12-15-8-5-6-10-18(15)24-17;/h5-6,8,10,12,16H,3-4,7,9,11,13-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyUTIREFFXKNQSGQ-UHFFFAOYSA-N
XLogP3.59
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 53.59
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

2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 110953737
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(1H-indol-2-ylmethyl)guanidine;hydroiodide
CID 111260908
1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111261238
methyl 5-[[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111261073
1-ethyl-3-[(1-ethylpiperidin-2-yl)methyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111764658
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111262315
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111260796
2-[(4-bromophenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111749913
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(1,2-oxazol-3-ylmethyl)guanidine
CID 111964663
2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110979840
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111261110
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111261165

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (CID 111261600) is 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc2ccccc2o1)NCC1CCCN1CC.I.
What is the InChIKey of 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is UTIREFFXKNQSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O.HI/c1-3-20-19(21-13-16-9-7-11-23(16)4-2)22-14-17-12-15-8-5-6-10-18(15)24-17;/h5-6,8,10,12,16H,3-4,7,9,11,13-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 456.37 g/mol, XLogP of 3.59, 6 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-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111261600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).