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

C13H21FIN3O — CID 136701224

IUPAC2-(3-fluoropropyl)-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\CCCF)NCCc1ccco1.I
InChIInChI=1S/C13H20FN3O.HI/c1-2-8-15-13(16-9-4-7-14)17-10-6-12-5-3-11-18-12;/h2-3,5,11H,1,4,6-10H2,(H2,15,16,17);1H
InChIKeyNNPZJTQWLCQXJK-UHFFFAOYSA-N
MW381.23 g/mol
LogP2.52
Rot. Bonds8

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

2-(3-fluoropropyl)-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 136701224) has the molecular formula C13H21FIN3O and a molecular weight of 381.23 g/mol. Its IUPAC name is 2-(3-fluoropropyl)-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-fluoropropyl)-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID136701224
Molecular FormulaC13H21FIN3O
Molecular Weight381.23 g/mol
Exact Mass381.07
IUPAC Name2-(3-fluoropropyl)-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\CCCF)NCCc1ccco1.I
InChIInChI=1S/C13H20FN3O.HI/c1-2-8-15-13(16-9-4-7-14)17-10-6-12-5-3-11-18-12;/h2-3,5,11H,1,4,6-10H2,(H2,15,16,17);1H
InChIKeyNNPZJTQWLCQXJK-UHFFFAOYSA-N
XLogP2.52
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

N-[3-[[[2-(furan-2-yl)ethylamino]-(prop-2-enylamino)methylidene]amino]propyl]acetamide;hydroiodide
CID 136920678
1-[2-(furan-2-yl)ethyl]-2-(6-methylsulfanylhexyl)-3-prop-2-enylguanidine
CID 136701213
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-prop-2-enylguanidine;hydroiodide
CID 110982244
2-[3-(cyclopropylmethoxy)propyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine
CID 136922951
1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)-3-prop-2-enylguanidine
CID 136924075
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111548560
2-[2-(furan-2-yl)ethyl]-1-prop-2-enyl-3-prop-2-ynylguanidine;hydroiodide
CID 136922974
2-[(5-ethylthiophen-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111354073
2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-prop-2-enylguanidine;hydroiodide
CID 136920682
2-[2-(furan-2-yl)ethyl]-1-[2-(2-methylpyrazol-3-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136701246
1-[2-(furan-2-yl)ethyl]-2-(3-piperidin-1-ylbutyl)-3-prop-2-enylguanidine;hydroiodide
CID 136701240
2-(cyclohexylmethyl)-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine
CID 111160573

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropropyl)-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-(3-fluoropropyl)-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide (CID 136701224) is 2-(3-fluoropropyl)-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-(3-fluoropropyl)-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-(3-fluoropropyl)-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\CCCF)NCCc1ccco1.I.
What is the InChIKey of 2-(3-fluoropropyl)-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is NNPZJTQWLCQXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O.HI/c1-2-8-15-13(16-9-4-7-14)17-10-6-12-5-3-11-18-12;/h2-3,5,11H,1,4,6-10H2,(H2,15,16,17);1H.
What are the key properties of 2-(3-fluoropropyl)-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide?
2-(3-fluoropropyl)-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 381.23 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropropyl)-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 136701224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).