2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide

C19H27IN4OS — CID 111950010

IUPAC2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1Cc2ccccc2O1)NCCCc1nc(C)cs1.I
InChIInChI=1S/C19H26N4OS.HI/c1-3-20-19(21-10-6-9-18-23-14(2)13-25-18)22-12-16-11-15-7-4-5-8-17(15)24-16;/h4-5,7-8,13,16H,3,6,9-12H2,1-2H3,(H2,20,21,22);1H
InChIKeyWWWMWNKSFACTMA-UHFFFAOYSA-N
MW486.42 g/mol
LogP3.56
Rot. Bonds7

About 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide

2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111950010) has the molecular formula C19H27IN4OS and a molecular weight of 486.42 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
PubChem CID111950010
Molecular FormulaC19H27IN4OS
Molecular Weight486.42 g/mol
Exact Mass486.10
IUPAC Name2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1Cc2ccccc2O1)NCCCc1nc(C)cs1.I
InChIInChI=1S/C19H26N4OS.HI/c1-3-20-19(21-10-6-9-18-23-14(2)13-25-18)22-12-16-11-15-7-4-5-8-17(15)24-16;/h4-5,7-8,13,16H,3,6,9-12H2,1-2H3,(H2,20,21,22);1H
InChIKeyWWWMWNKSFACTMA-UHFFFAOYSA-N
XLogP3.56
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(1H-benzimidazol-2-yl)propyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111950096
1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138414
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
CID 111949153
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine
CID 111950221
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246599
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904846
ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]butanoate
CID 111949369
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]guanidine
CID 111950515
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111950009
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111949200
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895315
tert-butyl N-[3-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111886479

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide (CID 111950010) is 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC1Cc2ccccc2O1)NCCCc1nc(C)cs1.I.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
The InChIKey is WWWMWNKSFACTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS.HI/c1-3-20-19(21-10-6-9-18-23-14(2)13-25-18)22-12-16-11-15-7-4-5-8-17(15)24-16;/h4-5,7-8,13,16H,3,6,9-12H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 486.42 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111950010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).