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

C19H20Cl2IN5O — CID 111612722

IUPAC1-[2-(2-chlorophenyl)ethyl]-3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1Cl)NCc1nc(-c2cccc(Cl)c2)no1.I
InChIInChI=1S/C19H19Cl2N5O.HI/c1-22-19(23-10-9-13-5-2-3-8-16(13)21)24-12-17-25-18(26-27-17)14-6-4-7-15(20)11-14;/h2-8,11H,9-10,12H2,1H3,(H2,22,23,24);1H
InChIKeyDVQHJGIOBWKCBL-UHFFFAOYSA-N
MW532.21 g/mol
LogP4.57
Rot. Bonds6

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

1-[2-(2-chlorophenyl)ethyl]-3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111612722) has the molecular formula C19H20Cl2IN5O and a molecular weight of 532.21 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)ethyl]-3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)ethyl]-3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111612722
Molecular FormulaC19H20Cl2IN5O
Molecular Weight532.21 g/mol
Exact Mass531.01
IUPAC Name1-[2-(2-chlorophenyl)ethyl]-3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1Cl)NCc1nc(-c2cccc(Cl)c2)no1.I
InChIInChI=1S/C19H19Cl2N5O.HI/c1-22-19(23-10-9-13-5-2-3-8-16(13)21)24-12-17-25-18(26-27-17)14-6-4-7-15(20)11-14;/h2-8,11H,9-10,12H2,1H3,(H2,22,23,24);1H
InChIKeyDVQHJGIOBWKCBL-UHFFFAOYSA-N
XLogP4.57
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.21
LogP ≤ 54.57
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

1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111612571
1-[2-(2-chlorophenyl)ethyl]-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111612316
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-pentylguanidine
CID 111612625
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111612403
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111612658
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111612640
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111588089
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111588142
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111612518
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111612506
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111588354
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111588342

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide (CID 111612722) is 1-[2-(2-chlorophenyl)ethyl]-3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-chlorophenyl)ethyl]-3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-chlorophenyl)ethyl]-3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1ccccc1Cl)NCc1nc(-c2cccc(Cl)c2)no1.I.
What is the InChIKey of 1-[2-(2-chlorophenyl)ethyl]-3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is DVQHJGIOBWKCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N5O.HI/c1-22-19(23-10-9-13-5-2-3-8-16(13)21)24-12-17-25-18(26-27-17)14-6-4-7-15(20)11-14;/h2-8,11H,9-10,12H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(2-chlorophenyl)ethyl]-3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide?
1-[2-(2-chlorophenyl)ethyl]-3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 532.21 g/mol, XLogP of 4.57, 6 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]-3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111612722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).