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

C21H25ClIN5O2 — CID 111982248

IUPAC1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOCc1ccccc1)NCCc1nc(-c2ccc(Cl)cc2)no1.I
InChIInChI=1S/C21H24ClN5O2.HI/c1-23-21(25-13-14-28-15-16-5-3-2-4-6-16)24-12-11-19-26-20(27-29-19)17-7-9-18(22)10-8-17;/h2-10H,11-15H2,1H3,(H2,23,24,25);1H
InChIKeyPKIMAWSVOSMEBF-UHFFFAOYSA-N
MW541.82 g/mol
LogP3.93
Rot. Bonds9

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

1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine;hydroiodide (PubChem CID 111982248) has the molecular formula C21H25ClIN5O2 and a molecular weight of 541.82 g/mol. Its IUPAC name is 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine;hydroiodide
PubChem CID111982248
Molecular FormulaC21H25ClIN5O2
Molecular Weight541.82 g/mol
Exact Mass541.07
IUPAC Name1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOCc1ccccc1)NCCc1nc(-c2ccc(Cl)cc2)no1.I
InChIInChI=1S/C21H24ClN5O2.HI/c1-23-21(25-13-14-28-15-16-5-3-2-4-6-16)24-12-11-19-26-20(27-29-19)17-7-9-18(22)10-8-17;/h2-10H,11-15H2,1H3,(H2,23,24,25);1H
InChIKeyPKIMAWSVOSMEBF-UHFFFAOYSA-N
XLogP3.93
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.82
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-benzyl-3-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111554882
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111554944
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111555037
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111555033
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111555023
1-[2-(2-chlorophenyl)ethyl]-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111612316
2-benzyl-1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethylguanidine
CID 111554815
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111982066
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine
CID 111982107
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111965030
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111555025
N-tert-butyl-2-[[N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111554731

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine;hydroiodide (CID 111982248) is 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine;hydroiodide is C/N=C(\NCCOCc1ccccc1)NCCc1nc(-c2ccc(Cl)cc2)no1.I.
What is the InChIKey of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine;hydroiodide?
The InChIKey is PKIMAWSVOSMEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2.HI/c1-23-21(25-13-14-28-15-16-5-3-2-4-6-16)24-12-11-19-26-20(27-29-19)17-7-9-18(22)10-8-17;/h2-10H,11-15H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine;hydroiodide?
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine;hydroiodide has a molecular weight of 541.82 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111982248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).