ethyl (2Z)-2-[(4-bromophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate

C17H24BrN3O2 — CID 7722003

IUPACethyl (2Z)-2-[(4-bromophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate
SMILESCCOC(=O)/C(=N/Nc1ccc(Br)cc1)N1[C@H](C)CCC[C@H]1C
InChIInChI=1S/C17H24BrN3O2/c1-4-23-17(22)16(21-12(2)6-5-7-13(21)3)20-19-15-10-8-14(18)9-11-15/h8-13,19H,4-7H2,1-3H3/b20-16-/t12-,13-/m1/s1
InChIKeyJFNMGPBKLXHVGL-ISORKSKUSA-N
MW382.30 g/mol
LogP4.00
Rot. Bonds3

About ethyl (2Z)-2-[(4-bromophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate

ethyl (2Z)-2-[(4-bromophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate (PubChem CID 7722003) has the molecular formula C17H24BrN3O2 and a molecular weight of 382.30 g/mol. Its IUPAC name is ethyl (2Z)-2-[(4-bromophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(4-bromophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate
PubChem CID7722003
Molecular FormulaC17H24BrN3O2
Molecular Weight382.30 g/mol
Exact Mass381.11
IUPAC Nameethyl (2Z)-2-[(4-bromophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate
SMILESCCOC(=O)/C(=N/Nc1ccc(Br)cc1)N1[C@H](C)CCC[C@H]1C
InChIInChI=1S/C17H24BrN3O2/c1-4-23-17(22)16(21-12(2)6-5-7-13(21)3)20-19-15-10-8-14(18)9-11-15/h8-13,19H,4-7H2,1-3H3/b20-16-/t12-,13-/m1/s1
InChIKeyJFNMGPBKLXHVGL-ISORKSKUSA-N
XLogP4.00
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 54.00
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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Related Compounds

ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate
CID 7722061
ethyl (2Z)-2-[(4-bromophenyl)hydrazinylidene]-2-(2,6-dimethylmorpholin-4-yl)acetate
CID 6024677
ethyl (2Z)-2-(2,6-dimethylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 6517199
ethyl 2-[(4-bromophenyl)hydrazinylidene]-3-iminobutanoate
CID 6825854
1-[(4-bromophenyl)hydrazinylidene]-1-piperidin-1-ylpropan-2-one
CID 830626
diethyl (Z,4E)-3-amino-4-[(4-bromophenyl)hydrazinylidene]-2-cyanopent-2-enedioate
CID 6011871
N-(4-bromophenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 17381839
ethyl 4-[[2-(2,6-dimethylpiperidin-1-yl)-2-oxoacetyl]amino]benzoate
CID 108500096
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 3558570
ethyl N-[(4-bromophenyl)carbamoylamino]carbamate
CID 2954633
ethyl 5-[(Z)-N-(4-bromoanilino)-C-ethoxycarbonylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate
CID 177429263
ethyl 2-bromo-2-[(4-chlorophenyl)hydrazinylidene]acetate
CID 71443533

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(4-bromophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate?
The IUPAC name of ethyl (2Z)-2-[(4-bromophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate (CID 7722003) is ethyl (2Z)-2-[(4-bromophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(4-bromophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate?
The canonical SMILES for ethyl (2Z)-2-[(4-bromophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate is CCOC(=O)/C(=N/Nc1ccc(Br)cc1)N1[C@H](C)CCC[C@H]1C.
What is the InChIKey of ethyl (2Z)-2-[(4-bromophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate?
The InChIKey is JFNMGPBKLXHVGL-ISORKSKUSA-N. The full InChI is InChI=1S/C17H24BrN3O2/c1-4-23-17(22)16(21-12(2)6-5-7-13(21)3)20-19-15-10-8-14(18)9-11-15/h8-13,19H,4-7H2,1-3H3/b20-16-/t12-,13-/m1/s1.
What are the key properties of ethyl (2Z)-2-[(4-bromophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate?
ethyl (2Z)-2-[(4-bromophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate has a molecular weight of 382.30 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(4-bromophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate is sourced from PubChem (CID 7722003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).