2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide

C17H26IN5O — CID 110052013

IUPAC2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1cn(C)nc1CC)NCCc1ccco1.I
InChIInChI=1S/C17H25N5O.HI/c1-4-9-18-17(19-10-8-15-7-6-11-23-15)20-12-14-13-22(3)21-16(14)5-2;/h4,6-7,11,13H,1,5,8-10,12H2,2-3H3,(H2,18,19,20);1H
InChIKeyUYJIJTYRRFNYRX-UHFFFAOYSA-N
MW443.33 g/mol
LogP2.66
Rot. Bonds8

About 2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide

2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 110052013) has the molecular formula C17H26IN5O and a molecular weight of 443.33 g/mol. Its IUPAC name is 2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID110052013
Molecular FormulaC17H26IN5O
Molecular Weight443.33 g/mol
Exact Mass443.12
IUPAC Name2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1cn(C)nc1CC)NCCc1ccco1.I
InChIInChI=1S/C17H25N5O.HI/c1-4-9-18-17(19-10-8-15-7-6-11-23-15)20-12-14-13-22(3)21-16(14)5-2;/h4,6-7,11,13H,1,5,8-10,12H2,2-3H3,(H2,18,19,20);1H
InChIKeyUYJIJTYRRFNYRX-UHFFFAOYSA-N
XLogP2.66
TPSA67.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 110050593
2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylpropyl)guanidine
CID 110051686
2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 110052716
2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine
CID 110051312
2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-3-ylmethyl)guanidine
CID 110050960
1-[2-(furan-2-yl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111707272
2-[(5-ethylthiophen-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111354073
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-prop-2-enylguanidine;hydroiodide
CID 110982244
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111548560
1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(furan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
CID 75375827
1-[2-(furan-2-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine
CID 111356514
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 2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide (CID 110052013) is 2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\Cc1cn(C)nc1CC)NCCc1ccco1.I.
What is the InChIKey of 2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is UYJIJTYRRFNYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O.HI/c1-4-9-18-17(19-10-8-15-7-6-11-23-15)20-12-14-13-22(3)21-16(14)5-2;/h4,6-7,11,13H,1,5,8-10,12H2,2-3H3,(H2,18,19,20);1H.
What are the key properties of 2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide?
2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 443.33 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 110052013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).