1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

C16H28IN3O3 — CID 111398736

IUPAC1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCc1ccco1)NCCC1CCCO1.I
InChIInChI=1S/C16H27N3O3.HI/c1-17-16(19-9-7-14-5-2-11-21-14)18-8-4-10-20-13-15-6-3-12-22-15;/h3,6,12,14H,2,4-5,7-11,13H2,1H3,(H2,17,18,19);1H
InChIKeySHGGDRURIFJMPZ-UHFFFAOYSA-N
MW437.32 g/mol
LogP2.54
Rot. Bonds9

About 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111398736) has the molecular formula C16H28IN3O3 and a molecular weight of 437.32 g/mol. Its IUPAC name is 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111398736
Molecular FormulaC16H28IN3O3
Molecular Weight437.32 g/mol
Exact Mass437.12
IUPAC Name1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCc1ccco1)NCCC1CCCO1.I
InChIInChI=1S/C16H27N3O3.HI/c1-17-16(19-9-7-14-5-2-11-21-14)18-8-4-10-20-13-15-6-3-12-22-15;/h3,6,12,14H,2,4-5,7-11,13H2,1H3,(H2,17,18,19);1H
InChIKeySHGGDRURIFJMPZ-UHFFFAOYSA-N
XLogP2.54
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 52.54
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-(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-(furan-2-ylmethoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979106
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
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine
CID 111400751
1-(3-cyclopentyl-3-ethoxypropyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111967884
1-[(1-ethylcyclobutyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 109469798
1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409866
1-[2-(4-fluorophenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111229848
methyl 4-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162239
1-[3-(furan-2-ylmethoxy)propyl]-3-(3-methoxybutyl)-2-methylguanidine
CID 71931000

Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (CID 111398736) is 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCCOCc1ccco1)NCCC1CCCO1.I.
What is the InChIKey of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is SHGGDRURIFJMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3.HI/c1-17-16(19-9-7-14-5-2-11-21-14)18-8-4-10-20-13-15-6-3-12-22-15;/h3,6,12,14H,2,4-5,7-11,13H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 437.32 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111398736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).