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

C18H27IN4O2 — CID 109429776

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC(O)c1cccc(C)c1.I
InChIInChI=1S/C18H26N4O2.HI/c1-5-19-18(21-11-17-22-13(3)14(4)24-17)20-10-16(23)15-8-6-7-12(2)9-15;/h6-9,16,23H,5,10-11H2,1-4H3,(H2,19,20,21);1H
InChIKeyBLBVHOMCQCYOHT-UHFFFAOYSA-N
MW458.34 g/mol
LogP3.01
Rot. Bonds6

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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 109429776) has the molecular formula C18H27IN4O2 and a molecular weight of 458.34 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide
PubChem CID109429776
Molecular FormulaC18H27IN4O2
Molecular Weight458.34 g/mol
Exact Mass458.12
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC(O)c1cccc(C)c1.I
InChIInChI=1S/C18H26N4O2.HI/c1-5-19-18(21-11-17-22-13(3)14(4)24-17)20-10-16(23)15-8-6-7-12(2)9-15;/h6-9,16,23H,5,10-11H2,1-4H3,(H2,19,20,21);1H
InChIKeyBLBVHOMCQCYOHT-UHFFFAOYSA-N
XLogP3.01
TPSA82.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 53.01
H-Bond Donors ≤ 53
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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111659715
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109431547
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109493710
1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111010574
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(2-hydroxy-3-phenylpropyl)guanidine
CID 109430483
1-[2-(dimethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109429953
1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111999466
1-[2-(diethylamino)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109432488
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704165
1-(2-anilino-3-methylbutyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109431944
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109431524
3-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634020

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide (CID 109429776) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc(C)c(C)o1)NCC(O)c1cccc(C)c1.I.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is BLBVHOMCQCYOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2.HI/c1-5-19-18(21-11-17-22-13(3)14(4)24-17)20-10-16(23)15-8-6-7-12(2)9-15;/h6-9,16,23H,5,10-11H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 458.34 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109429776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).