ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate

C17H24ClN3O2 — CID 7722061

IUPACethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate
SMILESCCOC(=O)/C(=N/Nc1ccccc1Cl)N1[C@H](C)CCC[C@H]1C
InChIInChI=1S/C17H24ClN3O2/c1-4-23-17(22)16(21-12(2)8-7-9-13(21)3)20-19-15-11-6-5-10-14(15)18/h5-6,10-13,19H,4,7-9H2,1-3H3/b20-16-/t12-,13-/m1/s1
InChIKeyBGKMOEGQJHZHRV-ISORKSKUSA-N
MW337.85 g/mol
LogP3.89
Rot. Bonds3

About ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate

ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate (PubChem CID 7722061) has the molecular formula C17H24ClN3O2 and a molecular weight of 337.85 g/mol. Its IUPAC name is ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate
PubChem CID7722061
Molecular FormulaC17H24ClN3O2
Molecular Weight337.85 g/mol
Exact Mass337.16
IUPAC Nameethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate
SMILESCCOC(=O)/C(=N/Nc1ccccc1Cl)N1[C@H](C)CCC[C@H]1C
InChIInChI=1S/C17H24ClN3O2/c1-4-23-17(22)16(21-12(2)8-7-9-13(21)3)20-19-15-11-6-5-10-14(15)18/h5-6,10-13,19H,4,7-9H2,1-3H3/b20-16-/t12-,13-/m1/s1
InChIKeyBGKMOEGQJHZHRV-ISORKSKUSA-N
XLogP3.89
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 53.89
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate?
The IUPAC name of ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate (CID 7722061) is ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate?
The canonical SMILES for ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate is CCOC(=O)/C(=N/Nc1ccccc1Cl)N1[C@H](C)CCC[C@H]1C.
What is the InChIKey of ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate?
The InChIKey is BGKMOEGQJHZHRV-ISORKSKUSA-N. The full InChI is InChI=1S/C17H24ClN3O2/c1-4-23-17(22)16(21-12(2)8-7-9-13(21)3)20-19-15-11-6-5-10-14(15)18/h5-6,10-13,19H,4,7-9H2,1-3H3/b20-16-/t12-,13-/m1/s1.
What are the key properties of ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate?
ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate has a molecular weight of 337.85 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate is sourced from PubChem (CID 7722061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).