1-butyl-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide

C13H24IN3O2 — CID 111152199

IUPAC1-butyl-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/CC(O)c1ccco1)NCC.I
InChIInChI=1S/C13H23N3O2.HI/c1-3-5-8-15-13(14-4-2)16-10-11(17)12-7-6-9-18-12;/h6-7,9,11,17H,3-5,8,10H2,1-2H3,(H2,14,15,16);1H
InChIKeyBDJPDTUOQQVGML-UHFFFAOYSA-N
MW381.26 g/mol
LogP2.29
Rot. Bonds7

About 1-butyl-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide

1-butyl-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide (PubChem CID 111152199) has the molecular formula C13H24IN3O2 and a molecular weight of 381.26 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
PubChem CID111152199
Molecular FormulaC13H24IN3O2
Molecular Weight381.26 g/mol
Exact Mass381.09
IUPAC Name1-butyl-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/CC(O)c1ccco1)NCC.I
InChIInChI=1S/C13H23N3O2.HI/c1-3-5-8-15-13(14-4-2)16-10-11(17)12-7-6-9-18-12;/h6-7,9,11,17H,3-5,8,10H2,1-2H3,(H2,14,15,16);1H
InChIKeyBDJPDTUOQQVGML-UHFFFAOYSA-N
XLogP2.29
TPSA69.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-pentylguanidine;hydroiodide
CID 111130445
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406614
1-butyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111058198
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111358575
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277410
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111983378
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-(4-methylcyclohexyl)guanidine
CID 111256659
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111983379
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111533271
1-[2-(2-butoxyethoxy)ethyl]-2-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111693769
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111988669
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111330808

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide (CID 111152199) is 1-butyl-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide is CCCCN/C(=N/CC(O)c1ccco1)NCC.I.
What is the InChIKey of 1-butyl-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide?
The InChIKey is BDJPDTUOQQVGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2.HI/c1-3-5-8-15-13(14-4-2)16-10-11(17)12-7-6-9-18-12;/h6-7,9,11,17H,3-5,8,10H2,1-2H3,(H2,14,15,16);1H.
What are the key properties of 1-butyl-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide?
1-butyl-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide has a molecular weight of 381.26 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide is sourced from PubChem (CID 111152199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).