1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

C18H24IN3O2 — CID 111316039

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccco1)NC1CCOc2ccccc21.I
InChIInChI=1S/C18H23N3O2.HI/c1-2-19-18(20-11-9-14-6-5-12-22-14)21-16-10-13-23-17-8-4-3-7-15(16)17;/h3-8,12,16H,2,9-11,13H2,1H3,(H2,19,20,21);1H
InChIKeyCPFUVVFUAQYJKY-UHFFFAOYSA-N
MW441.31 g/mol
LogP3.52
Rot. Bonds5

About 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111316039) has the molecular formula C18H24IN3O2 and a molecular weight of 441.31 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111316039
Molecular FormulaC18H24IN3O2
Molecular Weight441.31 g/mol
Exact Mass441.09
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccco1)NC1CCOc2ccccc21.I
InChIInChI=1S/C18H23N3O2.HI/c1-2-19-18(20-11-9-14-6-5-12-22-14)21-16-10-13-23-17-8-4-3-7-15(16)17;/h3-8,12,16H,2,9-11,13H2,1H3,(H2,19,20,21);1H
InChIKeyCPFUVVFUAQYJKY-UHFFFAOYSA-N
XLogP3.52
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.31
LogP ≤ 53.52
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-(3,4-dihydro-2H-chromen-4-yl)-2-(2-ethoxyethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111907388
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111494903
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(4-fluorophenyl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine
CID 111906835
tert-butyl N-[2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111907437
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111316122
1-(1-cyclopropylpiperidin-4-yl)-3-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110054127
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 110053953
1-(1-butylpiperidin-4-yl)-3-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine
CID 110055312
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide
CID 110059929
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-phenylpiperidin-4-yl)guanidine
CID 110055180
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-[2-(1H-indol-2-yl)ethyl]guanidine
CID 110051232
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109392223

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (CID 111316039) is 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1ccco1)NC1CCOc2ccccc21.I.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is CPFUVVFUAQYJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2.HI/c1-2-19-18(20-11-9-14-6-5-12-22-14)21-16-10-13-23-17-8-4-3-7-15(16)17;/h3-8,12,16H,2,9-11,13H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 441.31 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111316039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).