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

C16H24IN5O — CID 111135888

IUPAC2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCc1nc(C)no1)NCCc1ccccc1.I
InChIInChI=1S/C16H23N5O.HI/c1-13-20-15(22-21-13)9-6-11-18-16(17-2)19-12-10-14-7-4-3-5-8-14;/h3-5,7-8H,6,9-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyGXWMPZYXFGROKI-UHFFFAOYSA-N
MW429.31 g/mol
LogP2.34
Rot. Bonds7

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

2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111135888) has the molecular formula C16H24IN5O and a molecular weight of 429.31 g/mol. Its IUPAC name is 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111135888
Molecular FormulaC16H24IN5O
Molecular Weight429.31 g/mol
Exact Mass429.10
IUPAC Name2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCc1nc(C)no1)NCCc1ccccc1.I
InChIInChI=1S/C16H23N5O.HI/c1-13-20-15(22-21-13)9-6-11-18-16(17-2)19-12-10-14-7-4-3-5-8-14;/h3-5,7-8H,6,9-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyGXWMPZYXFGROKI-UHFFFAOYSA-N
XLogP2.34
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 52.34
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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Related Compounds

2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111199154
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenoxyethyl)guanidine
CID 111006261
1-(3,3-diphenylpropyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111233701
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864539
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677465
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111213938
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111390098
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111196732
2-methyl-1-(3-phenylpropyl)-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111198454
1-[(2-chlorophenyl)methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111175329
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403185
1-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136120

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide (CID 111135888) is 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide is C/N=C(\NCCCc1nc(C)no1)NCCc1ccccc1.I.
What is the InChIKey of 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is GXWMPZYXFGROKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O.HI/c1-13-20-15(22-21-13)9-6-11-18-16(17-2)19-12-10-14-7-4-3-5-8-14;/h3-5,7-8H,6,9-12H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide?
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 429.31 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111135888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).