1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylguanidine;hydroiodide

C23H32IN3O3 — CID 110060163

IUPAC1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylguanidine;hydroiodide
SMILESCOCC/N=C(\NCCc1ccco1)NC1CC2(CCCC2)Oc2ccccc21.I
InChIInChI=1S/C23H31N3O3.HI/c1-27-16-14-25-22(24-13-10-18-7-6-15-28-18)26-20-17-23(11-4-5-12-23)29-21-9-3-2-8-19(20)21;/h2-3,6-9,15,20H,4-5,10-14,16-17H2,1H3,(H2,24,25,26);1H
InChIKeyQQZZDBBLMKPTNS-UHFFFAOYSA-N
MW525.43 g/mol
LogP4.46
Rot. Bonds7

About 1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylguanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylguanidine;hydroiodide (PubChem CID 110060163) has the molecular formula C23H32IN3O3 and a molecular weight of 525.43 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylguanidine;hydroiodide
PubChem CID110060163
Molecular FormulaC23H32IN3O3
Molecular Weight525.43 g/mol
Exact Mass525.15
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylguanidine;hydroiodide
SMILESCOCC/N=C(\NCCc1ccco1)NC1CC2(CCCC2)Oc2ccccc21.I
InChIInChI=1S/C23H31N3O3.HI/c1-27-16-14-25-22(24-13-10-18-7-6-15-28-18)26-20-17-23(11-4-5-12-23)29-21-9-3-2-8-19(20)21;/h2-3,6-9,15,20H,4-5,10-14,16-17H2,1H3,(H2,24,25,26);1H
InChIKeyQQZZDBBLMKPTNS-UHFFFAOYSA-N
XLogP4.46
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.43
LogP ≤ 54.46
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-[2-(furan-2-yl)ethyl]-3-(4-hydroxycyclohexyl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111540717
1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-(thian-3-yl)guanidine;hydroiodide
CID 110056729
1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-ethoxyethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111907388
1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 110059806
1-[1-(2-fluorophenyl)piperidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110061109
1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392480
methyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 110055218
1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 110054174
1-[2-(2-chlorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 111751345
1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine
CID 110059800
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111494903
N,N-dimethyl-2-[[(spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110047927

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylguanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylguanidine;hydroiodide (CID 110060163) is 1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylguanidine;hydroiodide is COCC/N=C(\NCCc1ccco1)NC1CC2(CCCC2)Oc2ccccc21.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylguanidine;hydroiodide?
The InChIKey is QQZZDBBLMKPTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3.HI/c1-27-16-14-25-22(24-13-10-18-7-6-15-28-18)26-20-17-23(11-4-5-12-23)29-21-9-3-2-8-19(20)21;/h2-3,6-9,15,20H,4-5,10-14,16-17H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylguanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylguanidine;hydroiodide has a molecular weight of 525.43 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylguanidine;hydroiodide is sourced from PubChem (CID 110060163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).