1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-prop-2-enylguanidine;hydroiodide

C13H22IN3O2 — CID 111495185

IUPAC1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CC(C)(O)c1ccco1)NCC.I
InChIInChI=1S/C13H21N3O2.HI/c1-4-8-15-12(14-5-2)16-10-13(3,17)11-7-6-9-18-11;/h4,6-7,9,17H,1,5,8,10H2,2-3H3,(H2,14,15,16);1H
InChIKeyIIMSMFSRDDIKSD-UHFFFAOYSA-N
MW379.24 g/mol
LogP1.85
Rot. Bonds6

About 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-prop-2-enylguanidine;hydroiodide

1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 111495185) has the molecular formula C13H22IN3O2 and a molecular weight of 379.24 g/mol. Its IUPAC name is 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID111495185
Molecular FormulaC13H22IN3O2
Molecular Weight379.24 g/mol
Exact Mass379.08
IUPAC Name1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CC(C)(O)c1ccco1)NCC.I
InChIInChI=1S/C13H21N3O2.HI/c1-4-8-15-12(14-5-2)16-10-13(3,17)11-7-6-9-18-11;/h4,6-7,9,17H,1,5,8,10H2,2-3H3,(H2,14,15,16);1H
InChIKeyIIMSMFSRDDIKSD-UHFFFAOYSA-N
XLogP1.85
TPSA69.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(2-prop-2-enylsulfanylethyl)guanidine
CID 111672960
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-propylguanidine
CID 111512874
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-prop-2-enylguanidine
CID 111663179
N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111672329
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111672236
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111672753
1-[3-(dipropylamino)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111671885
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide
CID 111672355
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-hexylguanidine
CID 111511216
1-[2-(furan-2-yl)-2-hydroxypropyl]-2-methyl-3-prop-2-enylguanidine
CID 119139399
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109411016
N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111671557

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-prop-2-enylguanidine;hydroiodide (CID 111495185) is 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N/CC(C)(O)c1ccco1)NCC.I.
What is the InChIKey of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is IIMSMFSRDDIKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2.HI/c1-4-8-15-12(14-5-2)16-10-13(3,17)11-7-6-9-18-11;/h4,6-7,9,17H,1,5,8,10H2,2-3H3,(H2,14,15,16);1H.
What are the key properties of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-prop-2-enylguanidine;hydroiodide?
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 379.24 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111495185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).