4-(5-chloro-2-methylphenyl)-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

C20H30ClIN6O2 — CID 111513725

IUPAC4-(5-chloro-2-methylphenyl)-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESCCOC(C)c1noc(CN/C(=N\C)N2CCN(c3cc(Cl)ccc3C)CC2)n1.I
InChIInChI=1S/C20H29ClN6O2.HI/c1-5-28-15(3)19-24-18(29-25-19)13-23-20(22-4)27-10-8-26(9-11-27)17-12-16(21)7-6-14(17)2;/h6-7,12,15H,5,8-11,13H2,1-4H3,(H,22,23);1H
InChIKeyQHLABEJFBCITPY-UHFFFAOYSA-N
MW548.86 g/mol
LogP3.64
Rot. Bonds6

About 4-(5-chloro-2-methylphenyl)-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

4-(5-chloro-2-methylphenyl)-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111513725) has the molecular formula C20H30ClIN6O2 and a molecular weight of 548.86 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(5-chloro-2-methylphenyl)-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111513725
Molecular FormulaC20H30ClIN6O2
Molecular Weight548.86 g/mol
Exact Mass548.12
IUPAC Name4-(5-chloro-2-methylphenyl)-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESCCOC(C)c1noc(CN/C(=N\C)N2CCN(c3cc(Cl)ccc3C)CC2)n1.I
InChIInChI=1S/C20H29ClN6O2.HI/c1-5-28-15(3)19-24-18(29-25-19)13-23-20(22-4)27-10-8-26(9-11-27)17-12-16(21)7-6-14(17)2;/h6-7,12,15H,5,8-11,13H2,1-4H3,(H,22,23);1H
InChIKeyQHLABEJFBCITPY-UHFFFAOYSA-N
XLogP3.64
TPSA79.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.86
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylphenyl)-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(5-chloro-2-methylphenyl)-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111513725) is 4-(5-chloro-2-methylphenyl)-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(5-chloro-2-methylphenyl)-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(5-chloro-2-methylphenyl)-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is CCOC(C)c1noc(CN/C(=N\C)N2CCN(c3cc(Cl)ccc3C)CC2)n1.I.
What is the InChIKey of 4-(5-chloro-2-methylphenyl)-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is QHLABEJFBCITPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN6O2.HI/c1-5-28-15(3)19-24-18(29-25-19)13-23-20(22-4)27-10-8-26(9-11-27)17-12-16(21)7-6-14(17)2;/h6-7,12,15H,5,8-11,13H2,1-4H3,(H,22,23);1H.
What are the key properties of 4-(5-chloro-2-methylphenyl)-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
4-(5-chloro-2-methylphenyl)-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 548.86 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methylphenyl)-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111513725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).