1-[2-(2-bromo-4-chlorophenoxy)acetyl]piperidine-3-carbohydrazide

C14H17BrClN3O3 — CID 54793924

IUPAC1-[2-(2-bromo-4-chlorophenoxy)acetyl]piperidine-3-carbohydrazide
SMILESNNC(=O)C1CCCN(C(=O)COc2ccc(Cl)cc2Br)C1
InChIInChI=1S/C14H17BrClN3O3/c15-11-6-10(16)3-4-12(11)22-8-13(20)19-5-1-2-9(7-19)14(21)18-17/h3-4,6,9H,1-2,5,7-8,17H2,(H,18,21)
InChIKeyLYGBSNKXOPBFOI-UHFFFAOYSA-N
MW390.67 g/mol
LogP1.71
Rot. Bonds4

About 1-[2-(2-bromo-4-chlorophenoxy)acetyl]piperidine-3-carbohydrazide

1-[2-(2-bromo-4-chlorophenoxy)acetyl]piperidine-3-carbohydrazide (PubChem CID 54793924) has the molecular formula C14H17BrClN3O3 and a molecular weight of 390.67 g/mol. Its IUPAC name is 1-[2-(2-bromo-4-chlorophenoxy)acetyl]piperidine-3-carbohydrazide.

Molecular Properties

Compound Name1-[2-(2-bromo-4-chlorophenoxy)acetyl]piperidine-3-carbohydrazide
PubChem CID54793924
Molecular FormulaC14H17BrClN3O3
Molecular Weight390.67 g/mol
Exact Mass389.01
IUPAC Name1-[2-(2-bromo-4-chlorophenoxy)acetyl]piperidine-3-carbohydrazide
SMILESNNC(=O)C1CCCN(C(=O)COc2ccc(Cl)cc2Br)C1
InChIInChI=1S/C14H17BrClN3O3/c15-11-6-10(16)3-4-12(11)22-8-13(20)19-5-1-2-9(7-19)14(21)18-17/h3-4,6,9H,1-2,5,7-8,17H2,(H,18,21)
InChIKeyLYGBSNKXOPBFOI-UHFFFAOYSA-N
XLogP1.71
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.67
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-bromophenoxy)acetyl]piperidine-3-carbohydrazide
CID 54793928
1-[2-(2,4-dichlorophenoxy)acetyl]-N-propylpiperidine-3-carboxamide
CID 49403003
(3R)-1-[2-(2,5-dichlorophenoxy)acetyl]piperidine-3-carboxamide
CID 8578422
2-(2-bromo-4-chlorophenoxy)-1-[4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5229734
2-(2-bromo-4-chlorophenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79411195
(3S)-1-[2-(2-bromo-4-fluorophenoxy)acetyl]piperidine-3-carboxamide
CID 9406362
2-(2-bromo-4-chlorophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112786449
(3S)-1-[2-(2,4-dichlorophenoxy)acetyl]-N-ethylpyrrolidine-3-carboxamide
CID 97141170
1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 43092076
2-(2-bromo-4-chlorophenoxy)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 2961166
2-(2-bromo-4-chlorophenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 18156983
2-(2,4-dibromophenoxy)-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43403399

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromo-4-chlorophenoxy)acetyl]piperidine-3-carbohydrazide?
The IUPAC name of 1-[2-(2-bromo-4-chlorophenoxy)acetyl]piperidine-3-carbohydrazide (CID 54793924) is 1-[2-(2-bromo-4-chlorophenoxy)acetyl]piperidine-3-carbohydrazide.
What is the SMILES notation for 1-[2-(2-bromo-4-chlorophenoxy)acetyl]piperidine-3-carbohydrazide?
The canonical SMILES for 1-[2-(2-bromo-4-chlorophenoxy)acetyl]piperidine-3-carbohydrazide is NNC(=O)C1CCCN(C(=O)COc2ccc(Cl)cc2Br)C1.
What is the InChIKey of 1-[2-(2-bromo-4-chlorophenoxy)acetyl]piperidine-3-carbohydrazide?
The InChIKey is LYGBSNKXOPBFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3O3/c15-11-6-10(16)3-4-12(11)22-8-13(20)19-5-1-2-9(7-19)14(21)18-17/h3-4,6,9H,1-2,5,7-8,17H2,(H,18,21).
What are the key properties of 1-[2-(2-bromo-4-chlorophenoxy)acetyl]piperidine-3-carbohydrazide?
1-[2-(2-bromo-4-chlorophenoxy)acetyl]piperidine-3-carbohydrazide has a molecular weight of 390.67 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromo-4-chlorophenoxy)acetyl]piperidine-3-carbohydrazide is sourced from PubChem (CID 54793924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).