1-(furan-2-ylmethyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide

C14H22IN5O2 — CID 111111951

IUPAC1-(furan-2-ylmethyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1nc(C(C)C)no1)NCc1ccco1.I
InChIInChI=1S/C14H21N5O2.HI/c1-10(2)13-18-12(21-19-13)6-7-16-14(15-3)17-9-11-5-4-8-20-11;/h4-5,8,10H,6-7,9H2,1-3H3,(H2,15,16,17);1H
InChIKeyJJVHGXNKBPVZCH-UHFFFAOYSA-N
MW419.27 g/mol
LogP2.31
Rot. Bonds6

About 1-(furan-2-ylmethyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide

1-(furan-2-ylmethyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide (PubChem CID 111111951) has the molecular formula C14H22IN5O2 and a molecular weight of 419.27 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
PubChem CID111111951
Molecular FormulaC14H22IN5O2
Molecular Weight419.27 g/mol
Exact Mass419.08
IUPAC Name1-(furan-2-ylmethyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1nc(C(C)C)no1)NCc1ccco1.I
InChIInChI=1S/C14H21N5O2.HI/c1-10(2)13-18-12(21-19-13)6-7-16-14(15-3)17-9-11-5-4-8-20-11;/h4-5,8,10H,6-7,9H2,1-3H3,(H2,15,16,17);1H
InChIKeyJJVHGXNKBPVZCH-UHFFFAOYSA-N
XLogP2.31
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111554088
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554330
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554362
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587400
1-(3,3-diphenylpropyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554623
2-methyl-1-(2-phenylsulfanylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554260
1-(2-methoxyethyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554184
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111353714
1-(furan-2-ylmethyl)-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 110935023
2-methyl-1-(2-methylsulfanylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554617
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554276
2-methyl-1-(4-phenylbutan-2-yl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111781487

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(furan-2-ylmethyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide (CID 111111951) is 1-(furan-2-ylmethyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(furan-2-ylmethyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(furan-2-ylmethyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1nc(C(C)C)no1)NCc1ccco1.I.
What is the InChIKey of 1-(furan-2-ylmethyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
The InChIKey is JJVHGXNKBPVZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2.HI/c1-10(2)13-18-12(21-19-13)6-7-16-14(15-3)17-9-11-5-4-8-20-11;/h4-5,8,10H,6-7,9H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 1-(furan-2-ylmethyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
1-(furan-2-ylmethyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide has a molecular weight of 419.27 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111111951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).