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

C15H29IN4O2 — CID 111586038

IUPAC2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOC(C)C)NCc1cc(C(C)C)no1.I
InChIInChI=1S/C15H28N4O2.HI/c1-11(2)14-9-13(21-19-14)10-18-15(16-5)17-7-6-8-20-12(3)4;/h9,11-12H,6-8,10H2,1-5H3,(H2,16,17,18);1H
InChIKeyJGWZOXBZHQDFDK-UHFFFAOYSA-N
MW424.33 g/mol
LogP2.90
Rot. Bonds8

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

2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide (PubChem CID 111586038) has the molecular formula C15H29IN4O2 and a molecular weight of 424.33 g/mol. Its IUPAC name is 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
PubChem CID111586038
Molecular FormulaC15H29IN4O2
Molecular Weight424.33 g/mol
Exact Mass424.13
IUPAC Name2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOC(C)C)NCc1cc(C(C)C)no1.I
InChIInChI=1S/C15H28N4O2.HI/c1-11(2)14-9-13(21-19-14)10-18-15(16-5)17-7-6-8-20-12(3)4;/h9,11-12H,6-8,10H2,1-5H3,(H2,16,17,18);1H
InChIKeyJGWZOXBZHQDFDK-UHFFFAOYSA-N
XLogP2.90
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-phenoxypropyl)-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585220
2-methyl-1-pentyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587256
1-(5-methoxypentyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586323
2-methyl-1-[3-(2-phenylethoxy)propyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587294
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586507
1-[3-(diethylamino)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584028
methyl 7-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]heptanoate
CID 111585791
2-methyl-1-[2-(2-phenylphenoxy)ethyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585365
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111584017
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-(N-ethylanilino)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587298
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111587564

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide (CID 111586038) is 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide is C/N=C(\NCCCOC(C)C)NCc1cc(C(C)C)no1.I.
What is the InChIKey of 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
The InChIKey is JGWZOXBZHQDFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2.HI/c1-11(2)14-9-13(21-19-14)10-18-15(16-5)17-7-6-8-20-12(3)4;/h9,11-12H,6-8,10H2,1-5H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide has a molecular weight of 424.33 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111586038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).