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

C17H28IN3O — CID 136922944

IUPAC2-[2-(furan-2-yl)ethyl]-1-(2-methylcyclohexyl)-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\CCc1ccco1)NC1CCCCC1C.I
InChIInChI=1S/C17H27N3O.HI/c1-3-11-18-17(19-12-10-15-8-6-13-21-15)20-16-9-5-4-7-14(16)2;/h3,6,8,13-14,16H,1,4-5,7,9-12H2,2H3,(H2,18,19,20);1H
InChIKeyVFKRUXPAYVBFRK-UHFFFAOYSA-N
MW417.34 g/mol
LogP3.74
Rot. Bonds6

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

2-[2-(furan-2-yl)ethyl]-1-(2-methylcyclohexyl)-3-prop-2-enylguanidine;hydroiodide (PubChem CID 136922944) has the molecular formula C17H28IN3O and a molecular weight of 417.34 g/mol. Its IUPAC name is 2-[2-(furan-2-yl)ethyl]-1-(2-methylcyclohexyl)-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(furan-2-yl)ethyl]-1-(2-methylcyclohexyl)-3-prop-2-enylguanidine;hydroiodide
PubChem CID136922944
Molecular FormulaC17H28IN3O
Molecular Weight417.34 g/mol
Exact Mass417.13
IUPAC Name2-[2-(furan-2-yl)ethyl]-1-(2-methylcyclohexyl)-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\CCc1ccco1)NC1CCCCC1C.I
InChIInChI=1S/C17H27N3O.HI/c1-3-11-18-17(19-12-10-15-8-6-13-21-15)20-16-9-5-4-7-14(16)2;/h3,6,8,13-14,16H,1,4-5,7,9-12H2,2H3,(H2,18,19,20);1H
InChIKeyVFKRUXPAYVBFRK-UHFFFAOYSA-N
XLogP3.74
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(furan-2-yl)ethyl]-1-(2-methylcyclohexyl)-3-prop-2-ynylguanidine
CID 136921695
2-[2-(furan-2-yl)ethyl]-1-(4-methyl-1-propan-2-ylpyrrolidin-3-yl)-3-prop-2-enylguanidine;hydroiodide
CID 136727147
2-[2-(furan-2-yl)ethyl]-1-prop-2-enyl-3-prop-2-ynylguanidine;hydroiodide
CID 136922974
2-[2-(furan-2-yl)ethyl]-1-[4-(4-methylpiperidin-1-yl)cyclohexyl]-3-prop-2-enylguanidine
CID 136727214
1-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide
CID 110054177
2-[2-(furan-2-yl)ethyl]-1-prop-2-enyl-3-prop-2-ynylguanidine
CID 136922975
tert-butyl (4S)-3-[[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate
CID 136727216
2-[2-(furan-2-yl)ethyl]-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-prop-2-enylguanidine;hydroiodide
CID 136701322
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine
CID 136701277
2-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide
CID 110060817
2-(cyclohexylmethyl)-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine
CID 111160573
N'-[2-(furan-2-yl)ethyl]-N-(2-methylcyclohexyl)-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 110054875

Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-2-yl)ethyl]-1-(2-methylcyclohexyl)-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-[2-(furan-2-yl)ethyl]-1-(2-methylcyclohexyl)-3-prop-2-enylguanidine;hydroiodide (CID 136922944) is 2-[2-(furan-2-yl)ethyl]-1-(2-methylcyclohexyl)-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(furan-2-yl)ethyl]-1-(2-methylcyclohexyl)-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(furan-2-yl)ethyl]-1-(2-methylcyclohexyl)-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\CCc1ccco1)NC1CCCCC1C.I.
What is the InChIKey of 2-[2-(furan-2-yl)ethyl]-1-(2-methylcyclohexyl)-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is VFKRUXPAYVBFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O.HI/c1-3-11-18-17(19-12-10-15-8-6-13-21-15)20-16-9-5-4-7-14(16)2;/h3,6,8,13-14,16H,1,4-5,7,9-12H2,2H3,(H2,18,19,20);1H.
What are the key properties of 2-[2-(furan-2-yl)ethyl]-1-(2-methylcyclohexyl)-3-prop-2-enylguanidine;hydroiodide?
2-[2-(furan-2-yl)ethyl]-1-(2-methylcyclohexyl)-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 417.34 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-2-yl)ethyl]-1-(2-methylcyclohexyl)-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 136922944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).