1-(3-ethoxy-4-methylpentyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide

C19H34IN3O2 — CID 111718459

IUPAC1-(3-ethoxy-4-methylpentyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(/NCCc1ccco1)NCCC(OCC)C(C)C.I
InChIInChI=1S/C19H33N3O2.HI/c1-6-23-18(16(4)5)10-12-21-19(22-14-15(2)3)20-11-9-17-8-7-13-24-17;/h7-8,13,16,18H,2,6,9-12,14H2,1,3-5H3,(H2,20,21,22);1H
InChIKeyVLQDJAHKABDMAZ-UHFFFAOYSA-N
MW463.40 g/mol
LogP4.00
Rot. Bonds11

About 1-(3-ethoxy-4-methylpentyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide

1-(3-ethoxy-4-methylpentyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 111718459) has the molecular formula C19H34IN3O2 and a molecular weight of 463.40 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID111718459
Molecular FormulaC19H34IN3O2
Molecular Weight463.40 g/mol
Exact Mass463.17
IUPAC Name1-(3-ethoxy-4-methylpentyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(/NCCc1ccco1)NCCC(OCC)C(C)C.I
InChIInChI=1S/C19H33N3O2.HI/c1-6-23-18(16(4)5)10-12-21-19(22-14-15(2)3)20-11-9-17-8-7-13-24-17;/h7-8,13,16,18H,2,6,9-12,14H2,1,3-5H3,(H2,20,21,22);1H
InChIKeyVLQDJAHKABDMAZ-UHFFFAOYSA-N
XLogP4.00
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 54.00
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

1-(3-ethoxy-4-methylpentyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111718717
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111544312
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-prop-2-enylguanidine;hydroiodide
CID 110982244
1-[2-(2-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111354308
1-(3-ethoxy-4-methoxyphenyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 110058379
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111353481
1-cyclopentyl-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 110991950
1-(2-ethoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111777415
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111355244
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-methylbutyl)guanidine
CID 110978803
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(thiolan-2-ylmethyl)guanidine
CID 110058896
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019156

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 111718459) is 1-(3-ethoxy-4-methylpentyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)C/N=C(/NCCc1ccco1)NCCC(OCC)C(C)C.I.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is VLQDJAHKABDMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O2.HI/c1-6-23-18(16(4)5)10-12-21-19(22-14-15(2)3)20-11-9-17-8-7-13-24-17;/h7-8,13,16,18H,2,6,9-12,14H2,1,3-5H3,(H2,20,21,22);1H.
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
1-(3-ethoxy-4-methylpentyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 463.40 g/mol, XLogP of 4.00, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 111718459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).