2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-(2-phenylethyl)guanidine;hydroiodide

C17H25IN4O — CID 111975400

IUPAC2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
SMILESCc1noc(C)c1CCC/N=C(\N)NCCc1ccccc1.I
InChIInChI=1S/C17H24N4O.HI/c1-13-16(14(2)22-21-13)9-6-11-19-17(18)20-12-10-15-7-4-3-5-8-15;/h3-5,7-8H,6,9-12H2,1-2H3,(H3,18,19,20);1H
InChIKeyMESSPEFONDAVNC-UHFFFAOYSA-N
MW428.32 g/mol
LogP2.99
Rot. Bonds7

About 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-(2-phenylethyl)guanidine;hydroiodide

2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111975400) has the molecular formula C17H25IN4O and a molecular weight of 428.32 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111975400
Molecular FormulaC17H25IN4O
Molecular Weight428.32 g/mol
Exact Mass428.11
IUPAC Name2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
SMILESCc1noc(C)c1CCC/N=C(\N)NCCc1ccccc1.I
InChIInChI=1S/C17H24N4O.HI/c1-13-16(14(2)22-21-13)9-6-11-19-17(18)20-12-10-15-7-4-3-5-8-15;/h3-5,7-8H,6,9-12H2,1-2H3,(H3,18,19,20);1H
InChIKeyMESSPEFONDAVNC-UHFFFAOYSA-N
XLogP2.99
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(3-methylbutyl)guanidine
CID 111806684
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 111806660
1,2-bis(2-phenylethyl)guanidine
CID 111022877
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026
2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881
1-[2-(4-methoxyphenyl)ethyl]-2-(3-phenylpropyl)guanidine;hydroiodide
CID 110924943
2-(3-ethoxypropyl)-1-(2-phenylethyl)guanidine
CID 111022885
1-cyclopropyl-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]guanidine;hydroiodide
CID 111975072
2-[3-(diethylamino)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111025347
1-(2-phenylethyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
CID 110018539
2-(3-phenylpropyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111024901
2-benzyl-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,1-dimethylguanidine
CID 111806680

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-(2-phenylethyl)guanidine;hydroiodide (CID 111975400) is 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-(2-phenylethyl)guanidine;hydroiodide is Cc1noc(C)c1CCC/N=C(\N)NCCc1ccccc1.I.
What is the InChIKey of 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is MESSPEFONDAVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O.HI/c1-13-16(14(2)22-21-13)9-6-11-19-17(18)20-12-10-15-7-4-3-5-8-15;/h3-5,7-8H,6,9-12H2,1-2H3,(H3,18,19,20);1H.
What are the key properties of 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-(2-phenylethyl)guanidine;hydroiodide?
2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 428.32 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111975400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).