1-(3-cyclopentyl-3-ethoxypropyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide

C20H36IN3O3 — CID 111967884

IUPAC1-(3-cyclopentyl-3-ethoxypropyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESCCOC(CCN/C(=N/C)NCCCOCc1ccco1)C1CCCC1.I
InChIInChI=1S/C20H35N3O3.HI/c1-3-25-19(17-8-4-5-9-17)11-13-23-20(21-2)22-12-7-14-24-16-18-10-6-15-26-18;/h6,10,15,17,19H,3-5,7-9,11-14,16H2,1-2H3,(H2,21,22,23);1H
InChIKeyGCTCJOLPIRPTBB-UHFFFAOYSA-N
MW493.43 g/mol
LogP3.95
Rot. Bonds12

About 1-(3-cyclopentyl-3-ethoxypropyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide

1-(3-cyclopentyl-3-ethoxypropyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111967884) has the molecular formula C20H36IN3O3 and a molecular weight of 493.43 g/mol. Its IUPAC name is 1-(3-cyclopentyl-3-ethoxypropyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclopentyl-3-ethoxypropyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111967884
Molecular FormulaC20H36IN3O3
Molecular Weight493.43 g/mol
Exact Mass493.18
IUPAC Name1-(3-cyclopentyl-3-ethoxypropyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESCCOC(CCN/C(=N/C)NCCCOCc1ccco1)C1CCCC1.I
InChIInChI=1S/C20H35N3O3.HI/c1-3-25-19(17-8-4-5-9-17)11-13-23-20(21-2)22-12-7-14-24-16-18-10-6-15-26-18;/h6,10,15,17,19H,3-5,7-9,11-14,16H2,1-2H3,(H2,21,22,23);1H
InChIKeyGCTCJOLPIRPTBB-UHFFFAOYSA-N
XLogP3.95
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 53.95
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-(furan-2-ylmethoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979106
1-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398996
1-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111398997
1-(3-cyclopentyl-3-ethoxypropyl)-3-(3-methoxypropyl)-2-methylguanidine
CID 111966637
1-[3-(furan-2-ylmethoxy)propyl]-3-(3-methoxybutyl)-2-methylguanidine
CID 71931000
1-[(1-ethylcyclobutyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 109469798
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111398736
1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111967571
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111399810
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111398922
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111400033
1-[3-(furan-2-ylmethoxy)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111399917

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentyl-3-ethoxypropyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-cyclopentyl-3-ethoxypropyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide (CID 111967884) is 1-(3-cyclopentyl-3-ethoxypropyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclopentyl-3-ethoxypropyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclopentyl-3-ethoxypropyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide is CCOC(CCN/C(=N/C)NCCCOCc1ccco1)C1CCCC1.I.
What is the InChIKey of 1-(3-cyclopentyl-3-ethoxypropyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is GCTCJOLPIRPTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O3.HI/c1-3-25-19(17-8-4-5-9-17)11-13-23-20(21-2)22-12-7-14-24-16-18-10-6-15-26-18;/h6,10,15,17,19H,3-5,7-9,11-14,16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-(3-cyclopentyl-3-ethoxypropyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?
1-(3-cyclopentyl-3-ethoxypropyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 493.43 g/mol, XLogP of 3.95, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentyl-3-ethoxypropyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111967884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).