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

C19H33IN4O — CID 136701240

IUPAC1-[2-(furan-2-yl)ethyl]-2-(3-piperidin-1-ylbutyl)-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\CCC(C)N1CCCCC1)NCCc1ccco1.I
InChIInChI=1S/C19H32N4O.HI/c1-3-11-20-19(22-13-10-18-8-7-16-24-18)21-12-9-17(2)23-14-5-4-6-15-23;/h3,7-8,16-17H,1,4-6,9-15H2,2H3,(H2,20,21,22);1H
InChIKeyLGNJQLQDIHHIDY-UHFFFAOYSA-N
MW460.40 g/mol
LogP3.43
Rot. Bonds9

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

1-[2-(furan-2-yl)ethyl]-2-(3-piperidin-1-ylbutyl)-3-prop-2-enylguanidine;hydroiodide (PubChem CID 136701240) has the molecular formula C19H33IN4O and a molecular weight of 460.40 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(3-piperidin-1-ylbutyl)-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-(3-piperidin-1-ylbutyl)-3-prop-2-enylguanidine;hydroiodide
PubChem CID136701240
Molecular FormulaC19H33IN4O
Molecular Weight460.40 g/mol
Exact Mass460.17
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-(3-piperidin-1-ylbutyl)-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\CCC(C)N1CCCCC1)NCCc1ccco1.I
InChIInChI=1S/C19H32N4O.HI/c1-3-11-20-19(22-13-10-18-8-7-16-24-18)21-12-9-17(2)23-14-5-4-6-15-23;/h3,7-8,16-17H,1,4-6,9-15H2,2H3,(H2,20,21,22);1H
InChIKeyLGNJQLQDIHHIDY-UHFFFAOYSA-N
XLogP3.43
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 53.43
H-Bond Donors ≤ 52
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

2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-piperidin-1-ylbutyl)guanidine;hydroiodide
CID 110052133
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-piperidin-1-ylbutyl)guanidine
CID 110052134
1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)-3-prop-2-enylguanidine
CID 136924075
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111353544
2-(3-fluoropropyl)-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136701224
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-prop-2-enylguanidine;hydroiodide
CID 110982244
N-[3-[[[2-(furan-2-yl)ethylamino]-(prop-2-enylamino)methylidene]amino]propyl]acetamide;hydroiodide
CID 136920678
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(3-piperidin-1-ylbutyl)guanidine
CID 110051446
2-(cyclohexylmethyl)-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine
CID 111160573
2-[2-(furan-2-yl)ethyl]-1-prop-2-enyl-3-prop-2-ynylguanidine;hydroiodide
CID 136922974
1-[2-(furan-2-yl)ethyl]-2-(6-methylsulfanylhexyl)-3-prop-2-enylguanidine
CID 136701213
2-[2-(furan-2-yl)ethyl]-1-[2-(2-methylpyrazol-3-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136701246

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(3-piperidin-1-ylbutyl)-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(3-piperidin-1-ylbutyl)-3-prop-2-enylguanidine;hydroiodide (CID 136701240) is 1-[2-(furan-2-yl)ethyl]-2-(3-piperidin-1-ylbutyl)-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(3-piperidin-1-ylbutyl)-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(3-piperidin-1-ylbutyl)-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\CCC(C)N1CCCCC1)NCCc1ccco1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(3-piperidin-1-ylbutyl)-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is LGNJQLQDIHHIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O.HI/c1-3-11-20-19(22-13-10-18-8-7-16-24-18)21-12-9-17(2)23-14-5-4-6-15-23;/h3,7-8,16-17H,1,4-6,9-15H2,2H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(3-piperidin-1-ylbutyl)-3-prop-2-enylguanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-2-(3-piperidin-1-ylbutyl)-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 460.40 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-(3-piperidin-1-ylbutyl)-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 136701240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).