1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide

C16H31IN4O — CID 111762902

IUPAC1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1c(C)noc1C)NC(C)CCC(C)C.I
InChIInChI=1S/C16H30N4O.HI/c1-11(2)7-8-12(3)19-16(17-6)18-10-9-15-13(4)20-21-14(15)5;/h11-12H,7-10H2,1-6H3,(H2,17,18,19);1H
InChIKeyZCFUSPVUHBDWED-UHFFFAOYSA-N
MW422.36 g/mol
LogP3.44
Rot. Bonds7

About 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide

1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide (PubChem CID 111762902) has the molecular formula C16H31IN4O and a molecular weight of 422.36 g/mol. Its IUPAC name is 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
PubChem CID111762902
Molecular FormulaC16H31IN4O
Molecular Weight422.36 g/mol
Exact Mass422.15
IUPAC Name1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1c(C)noc1C)NC(C)CCC(C)C.I
InChIInChI=1S/C16H30N4O.HI/c1-11(2)7-8-12(3)19-16(17-6)18-10-9-15-13(4)20-21-14(15)5;/h11-12H,7-10H2,1-6H3,(H2,17,18,19);1H
InChIKeyZCFUSPVUHBDWED-UHFFFAOYSA-N
XLogP3.44
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 53.44
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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Related Compounds

1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111763038
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111763506
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(3-methylbutyl)guanidine
CID 111806684
2-methyl-1-(5-methylhexan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111203557
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111768172
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109431681
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111763696
2-methyl-1-(5-methylhexan-2-yl)-3-(2-methylpropyl)guanidine;hydroiodide
CID 111204347
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111766693
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111765644
1-(3-cyclohexyloxypropyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine
CID 111768401
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204479

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide (CID 111762902) is 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide is C/N=C(/NCCc1c(C)noc1C)NC(C)CCC(C)C.I.
What is the InChIKey of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide?
The InChIKey is ZCFUSPVUHBDWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O.HI/c1-11(2)7-8-12(3)19-16(17-6)18-10-9-15-13(4)20-21-14(15)5;/h11-12H,7-10H2,1-6H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide?
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide has a molecular weight of 422.36 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111762902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).