1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide

C21H30IN3O4 — CID 111841307

IUPAC1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1cc(N/C(=N/CCc2ccco2)NC2CCCC2)cc(OC)c1OC.I
InChIInChI=1S/C21H29N3O4.HI/c1-25-18-13-16(14-19(26-2)20(18)27-3)24-21(23-15-7-4-5-8-15)22-11-10-17-9-6-12-28-17;/h6,9,12-15H,4-5,7-8,10-11H2,1-3H3,(H2,22,23,24);1H
InChIKeyCOCOGKPZIYTCOY-UHFFFAOYSA-N
MW515.39 g/mol
LogP4.47
Rot. Bonds8

About 1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide

1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111841307) has the molecular formula C21H30IN3O4 and a molecular weight of 515.39 g/mol. Its IUPAC name is 1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
PubChem CID111841307
Molecular FormulaC21H30IN3O4
Molecular Weight515.39 g/mol
Exact Mass515.13
IUPAC Name1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1cc(N/C(=N/CCc2ccco2)NC2CCCC2)cc(OC)c1OC.I
InChIInChI=1S/C21H29N3O4.HI/c1-25-18-13-16(14-19(26-2)20(18)27-3)24-21(23-15-7-4-5-8-15)22-11-10-17-9-6-12-28-17;/h6,9,12-15H,4-5,7-8,10-11H2,1-3H3,(H2,22,23,24);1H
InChIKeyCOCOGKPZIYTCOY-UHFFFAOYSA-N
XLogP4.47
TPSA77.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.39
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-cyclohexyl-3-cyclopropyl-2-[2-(furan-2-yl)ethyl]guanidine
CID 119115657
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111146165
1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111979545
1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111841705
1-cyclopentyl-3-(1-cyclopropylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110054123
1-cyclopentyl-3-(1-cyclopropylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine
CID 110054124
1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 110054165
1-cyclopentyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110057085
1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-[2-(2-methylpyrazol-3-yl)ethyl]guanidine;hydroiodide
CID 110051127
1-cyclohexyl-2-[2-(furan-2-yl)ethyl]-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide
CID 110059883
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-(3-methylcyclohexyl)guanidine;hydroiodide
CID 110054555
tert-butyl 3-[[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
CID 110055209

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide (CID 111841307) is 1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide is COc1cc(N/C(=N/CCc2ccco2)NC2CCCC2)cc(OC)c1OC.I.
What is the InChIKey of 1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The InChIKey is COCOGKPZIYTCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4.HI/c1-25-18-13-16(14-19(26-2)20(18)27-3)24-21(23-15-7-4-5-8-15)22-11-10-17-9-6-12-28-17;/h6,9,12-15H,4-5,7-8,10-11H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 515.39 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111841307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).