1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C19H31IN4O2 — CID 111517473

IUPAC1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(CC)CC)no1)NC(C)c1ccc(C)o1.I
InChIInChI=1S/C19H30N4O2.HI/c1-6-15(7-2)17-11-16(25-23-17)12-21-19(20-8-3)22-14(5)18-10-9-13(4)24-18;/h9-11,14-15H,6-8,12H2,1-5H3,(H2,20,21,22);1H
InChIKeyZTCHRALAQQLFQT-UHFFFAOYSA-N
MW474.39 g/mol
LogP4.91
Rot. Bonds8

About 1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111517473) has the molecular formula C19H31IN4O2 and a molecular weight of 474.39 g/mol. Its IUPAC name is 1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111517473
Molecular FormulaC19H31IN4O2
Molecular Weight474.39 g/mol
Exact Mass474.15
IUPAC Name1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(CC)CC)no1)NC(C)c1ccc(C)o1.I
InChIInChI=1S/C19H30N4O2.HI/c1-6-15(7-2)17-11-16(25-23-17)12-21-19(20-8-3)22-14(5)18-10-9-13(4)24-18;/h9-11,14-15H,6-8,12H2,1-5H3,(H2,20,21,22);1H
InChIKeyZTCHRALAQQLFQT-UHFFFAOYSA-N
XLogP4.91
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 54.91
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'}

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Related Compounds

1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111518347
1-ethyl-3-propan-2-yl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111791922
1-ethyl-3-propan-2-yl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111791923
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675702
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675670
1-cyclohexyl-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111493170
1-ethyl-3-(5-methoxypentyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111674831
1-[4-(diethylamino)butyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676369
1-(3-anilinopropyl)-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111676124
1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111674804
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine
CID 111366475
1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111366543

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111517473) is 1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(C(CC)CC)no1)NC(C)c1ccc(C)o1.I.
What is the InChIKey of 1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is ZTCHRALAQQLFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2.HI/c1-6-15(7-2)17-11-16(25-23-17)12-21-19(20-8-3)22-14(5)18-10-9-13(4)24-18;/h9-11,14-15H,6-8,12H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 474.39 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111517473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).