1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(1H-indol-2-ylmethyl)guanidine;hydroiodide

C22H27IN4O — CID 111563589

IUPAC1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(1H-indol-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc2ccccc2[nH]1)NCCc1ccc2c(c1)CCO2.I
InChIInChI=1S/C22H26N4O.HI/c1-2-23-22(25-15-19-14-17-5-3-4-6-20(17)26-19)24-11-9-16-7-8-21-18(13-16)10-12-27-21;/h3-8,13-14,26H,2,9-12,15H2,1H3,(H2,23,24,25);1H
InChIKeyKDSFERLKTOEHTF-UHFFFAOYSA-N
MW490.39 g/mol
LogP4.02
Rot. Bonds6

About 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(1H-indol-2-ylmethyl)guanidine;hydroiodide

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(1H-indol-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111563589) has the molecular formula C22H27IN4O and a molecular weight of 490.39 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(1H-indol-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(1H-indol-2-ylmethyl)guanidine;hydroiodide
PubChem CID111563589
Molecular FormulaC22H27IN4O
Molecular Weight490.39 g/mol
Exact Mass490.12
IUPAC Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(1H-indol-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc2ccccc2[nH]1)NCCc1ccc2c(c1)CCO2.I
InChIInChI=1S/C22H26N4O.HI/c1-2-23-22(25-15-19-14-17-5-3-4-6-20(17)26-19)24-11-9-16-7-8-21-18(13-16)10-12-27-21;/h3-8,13-14,26H,2,9-12,15H2,1H3,(H2,23,24,25);1H
InChIKeyKDSFERLKTOEHTF-UHFFFAOYSA-N
XLogP4.02
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine
CID 111563764
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111562405
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]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111563533
2-[2-(diethylamino)propyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111563393
2-[[3-(difluoromethoxy)phenyl]methyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine
CID 111563786
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)ethyl]guanidine
CID 111563348
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 75375903
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-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111563323
1-ethyl-2-(1H-indol-2-ylmethyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473466
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111563769

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(1H-indol-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(1H-indol-2-ylmethyl)guanidine;hydroiodide (CID 111563589) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(1H-indol-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(1H-indol-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(1H-indol-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cc2ccccc2[nH]1)NCCc1ccc2c(c1)CCO2.I.
What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(1H-indol-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is KDSFERLKTOEHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O.HI/c1-2-23-22(25-15-19-14-17-5-3-4-6-20(17)26-19)24-11-9-16-7-8-21-18(13-16)10-12-27-21;/h3-8,13-14,26H,2,9-12,15H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(1H-indol-2-ylmethyl)guanidine;hydroiodide?
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(1H-indol-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(1H-indol-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111563589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).