1-(2-ethylhexyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C17H33IN4O — CID 111584537

IUPAC1-(2-ethylhexyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCCCC(CC)CN/C(=N\C)NCc1cc(C(C)C)no1.I
InChIInChI=1S/C17H32N4O.HI/c1-6-8-9-14(7-2)11-19-17(18-5)20-12-15-10-16(13(3)4)21-22-15;/h10,13-14H,6-9,11-12H2,1-5H3,(H2,18,19,20);1H
InChIKeyBCGGZUGXTQQDBQ-UHFFFAOYSA-N
MW436.38 g/mol
LogP4.30
Rot. Bonds9

About 1-(2-ethylhexyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

1-(2-ethylhexyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111584537) has the molecular formula C17H33IN4O and a molecular weight of 436.38 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethylhexyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111584537
Molecular FormulaC17H33IN4O
Molecular Weight436.38 g/mol
Exact Mass436.17
IUPAC Name1-(2-ethylhexyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCCCC(CC)CN/C(=N\C)NCc1cc(C(C)C)no1.I
InChIInChI=1S/C17H32N4O.HI/c1-6-8-9-14(7-2)11-19-17(18-5)20-12-15-10-16(13(3)4)21-22-15;/h10,13-14H,6-9,11-12H2,1-5H3,(H2,18,19,20);1H
InChIKeyBCGGZUGXTQQDBQ-UHFFFAOYSA-N
XLogP4.30
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 54.30
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'}

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Launch Full Analysis

Related Compounds

2-methyl-1-pentyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587256
2-methyl-1-(2-phenylbutyl)-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584114
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111584017
1-[3-(diethylamino)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584028
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111586038
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111985966
2-methyl-1-[2-(N-methylanilino)propyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584771
1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586032
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111674575
1-(5-methoxypentyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586323
2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586788
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585157

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-ethylhexyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111584537) is 1-(2-ethylhexyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethylhexyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-ethylhexyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is CCCCC(CC)CN/C(=N\C)NCc1cc(C(C)C)no1.I.
What is the InChIKey of 1-(2-ethylhexyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is BCGGZUGXTQQDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O.HI/c1-6-8-9-14(7-2)11-19-17(18-5)20-12-15-10-16(13(3)4)21-22-15;/h10,13-14H,6-9,11-12H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-(2-ethylhexyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
1-(2-ethylhexyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 436.38 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111584537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).