1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide

C17H25ClIN5O — CID 111554330

IUPAC1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1nc(C(C)C)no1)NCCc1ccccc1Cl.I
InChIInChI=1S/C17H24ClN5O.HI/c1-12(2)16-22-15(24-23-16)9-11-21-17(19-3)20-10-8-13-6-4-5-7-14(13)18;/h4-7,12H,8-11H2,1-3H3,(H2,19,20,21);1H
InChIKeyGJJDCYAEPHMKAM-UHFFFAOYSA-N
MW477.78 g/mol
LogP3.41
Rot. Bonds7

About 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide

1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide (PubChem CID 111554330) has the molecular formula C17H25ClIN5O and a molecular weight of 477.78 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
PubChem CID111554330
Molecular FormulaC17H25ClIN5O
Molecular Weight477.78 g/mol
Exact Mass477.08
IUPAC Name1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1nc(C(C)C)no1)NCCc1ccccc1Cl.I
InChIInChI=1S/C17H24ClN5O.HI/c1-12(2)16-22-15(24-23-16)9-11-21-17(19-3)20-10-8-13-6-4-5-7-14(13)18;/h4-7,12H,8-11H2,1-3H3,(H2,19,20,21);1H
InChIKeyGJJDCYAEPHMKAM-UHFFFAOYSA-N
XLogP3.41
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.78
LogP ≤ 53.41
H-Bond Donors ≤ 52
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-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554226
1-[2-(2-chlorophenoxy)butyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111981452
1-(3,3-diphenylpropyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554623
2-methyl-1-(2-phenylsulfanylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554260
2-methyl-1-(4-phenylbutan-2-yl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111781487
2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111554088
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111174096
1-(furan-2-ylmethyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111111951
1-(2-methoxyethyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554184
2-methyl-1-(3-phenylpropyl)-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111198454
1-[2-(7-ethyl-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111981321
2-methyl-1-(2-methylsulfanylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554617

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide (CID 111554330) is 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1nc(C(C)C)no1)NCCc1ccccc1Cl.I.
What is the InChIKey of 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
The InChIKey is GJJDCYAEPHMKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN5O.HI/c1-12(2)16-22-15(24-23-16)9-11-21-17(19-3)20-10-8-13-6-4-5-7-14(13)18;/h4-7,12H,8-11H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide has a molecular weight of 477.78 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111554330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).