ethyl 1-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylate

C18H24BrNO5 — CID 17230864

IUPACethyl 1-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(OCCOC)c(Br)c2)CC1
InChIInChI=1S/C18H24BrNO5/c1-3-24-18(22)13-6-8-20(9-7-13)17(21)14-4-5-16(15(19)12-14)25-11-10-23-2/h4-5,12-13H,3,6-11H2,1-2H3
InChIKeyNVHFWFZZPLZFOR-UHFFFAOYSA-N
MW414.30 g/mol
LogP2.89
Rot. Bonds7

About ethyl 1-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylate

ethyl 1-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylate (PubChem CID 17230864) has the molecular formula C18H24BrNO5 and a molecular weight of 414.30 g/mol. Its IUPAC name is ethyl 1-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylate
PubChem CID17230864
Molecular FormulaC18H24BrNO5
Molecular Weight414.30 g/mol
Exact Mass413.08
IUPAC Nameethyl 1-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(OCCOC)c(Br)c2)CC1
InChIInChI=1S/C18H24BrNO5/c1-3-24-18(22)13-6-8-20(9-7-13)17(21)14-4-5-16(15(19)12-14)25-11-10-23-2/h4-5,12-13H,3,6-11H2,1-2H3
InChIKeyNVHFWFZZPLZFOR-UHFFFAOYSA-N
XLogP2.89
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone
CID 17357131
ethyl 1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231029
1-[3-bromo-4-(3-methylbutoxy)benzoyl]piperidine-4-carboxylic acid
CID 54793738
ethyl 3-bromo-4-(2-methoxyethoxy)benzoate
CID 11839084
ethyl 1-(3-methyl-4-propan-2-yloxybenzoyl)piperidine-4-carboxylate
CID 110762331
ethyl 1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
CID 17231078
1-[3-bromo-4-(2-methylpropoxy)benzoyl]piperidine-4-carbohydrazide
CID 54794181
ethyl 1-(6-hydroxynaphthalene-2-carbonyl)piperidine-4-carboxylate
CID 134222495
ethyl 1-(5-bromo-2-methoxybenzoyl)piperidine-4-carboxylate
CID 17230871
ethyl 1-(1H-indole-6-carbonyl)piperidine-4-carboxylate
CID 39715931
ethyl 1-(1,3-benzodioxole-5-carbonyl)piperidine-4-carboxylate
CID 660812
ethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate
CID 17230839

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylate (CID 17230864) is ethyl 1-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2ccc(OCCOC)c(Br)c2)CC1.
What is the InChIKey of ethyl 1-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylate?
The InChIKey is NVHFWFZZPLZFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO5/c1-3-24-18(22)13-6-8-20(9-7-13)17(21)14-4-5-16(15(19)12-14)25-11-10-23-2/h4-5,12-13H,3,6-11H2,1-2H3.
What are the key properties of ethyl 1-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylate?
ethyl 1-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylate has a molecular weight of 414.30 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 17230864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).