4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide

C20H29ClN6O — CID 111264105

IUPAC4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCc1nc(C)no1)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C20H29ClN6O/c1-4-22-20(23-9-5-6-19-24-16(3)25-28-19)27-12-10-26(11-13-27)18-14-17(21)8-7-15(18)2/h7-8,14H,4-6,9-13H2,1-3H3,(H,22,23)
InChIKeyVKPZALNSVZGUOP-UHFFFAOYSA-N
MW404.95 g/mol
LogP3.06
Rot. Bonds6

About 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide

4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide (PubChem CID 111264105) has the molecular formula C20H29ClN6O and a molecular weight of 404.95 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide
PubChem CID111264105
Molecular FormulaC20H29ClN6O
Molecular Weight404.95 g/mol
Exact Mass404.21
IUPAC Name4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCc1nc(C)no1)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C20H29ClN6O/c1-4-22-20(23-9-5-6-19-24-16(3)25-28-19)27-12-10-26(11-13-27)18-14-17(21)8-7-15(18)2/h7-8,14H,4-6,9-13H2,1-3H3,(H,22,23)
InChIKeyVKPZALNSVZGUOP-UHFFFAOYSA-N
XLogP3.06
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.95
LogP ≤ 53.06
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-ethyl-4-(2-fluorophenyl)-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111149157
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide
CID 111264391
N-ethyl-4-(2-methoxyphenyl)-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carboximidamide
CID 111133787
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]piperazine-1-carboximidamide
CID 111264177
4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylpiperazine-1-carboximidamide
CID 111264361
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 111264309
4-(2,3-dimethylphenyl)-N-ethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111238358
N-ethyl-4-(2-fluorophenyl)-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carboximidamide
CID 111148403
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111264206
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111303030
N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111744067
N-ethyl-2,2-dimethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]thiomorpholine-4-carboximidamide
CID 109487525

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide (CID 111264105) is 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide is CCN/C(=N\CCCc1nc(C)no1)N1CCN(c2cc(Cl)ccc2C)CC1.
What is the InChIKey of 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide?
The InChIKey is VKPZALNSVZGUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN6O/c1-4-22-20(23-9-5-6-19-24-16(3)25-28-19)27-12-10-26(11-13-27)18-14-17(21)8-7-15(18)2/h7-8,14H,4-6,9-13H2,1-3H3,(H,22,23).
What are the key properties of 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide?
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide has a molecular weight of 404.95 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111264105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).