ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate

C18H25BrN2O3 — CID 2902209

IUPACethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CCC(=O)Nc2ccc(Br)c(C)c2)C1
InChIInChI=1S/C18H25BrN2O3/c1-3-24-18(23)14-5-4-9-21(12-14)10-8-17(22)20-15-6-7-16(19)13(2)11-15/h6-7,11,14H,3-5,8-10,12H2,1-2H3,(H,20,22)
InChIKeyOPXBVBURIYYMJK-UHFFFAOYSA-N
MW397.31 g/mol
LogP3.36
Rot. Bonds6

About ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate

ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate (PubChem CID 2902209) has the molecular formula C18H25BrN2O3 and a molecular weight of 397.31 g/mol. Its IUPAC name is ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate
PubChem CID2902209
Molecular FormulaC18H25BrN2O3
Molecular Weight397.31 g/mol
Exact Mass396.10
IUPAC Nameethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CCC(=O)Nc2ccc(Br)c(C)c2)C1
InChIInChI=1S/C18H25BrN2O3/c1-3-24-18(23)14-5-4-9-21(12-14)10-8-17(22)20-15-6-7-16(19)13(2)11-15/h6-7,11,14H,3-5,8-10,12H2,1-2H3,(H,20,22)
InChIKeyOPXBVBURIYYMJK-UHFFFAOYSA-N
XLogP3.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate chloride
CID 53351778
ethyl (3S)-1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 739964
ethyl (3R)-1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 740099
ethyl 1-[3-oxo-3-(4-sulfamoylanilino)propyl]piperidine-3-carboxylate
CID 24588712
ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid
CID 171154487
ethyl 1-[3-(2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid
CID 171154477
ethyl (3S)-1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 771185
ethyl 1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 2902079
N-(4-bromo-3-methylphenyl)-3-(4-methylpiperidin-1-yl)propanamide
CID 773010
N-(4-bromo-3-methylphenyl)-3-(4-methylpiperidin-1-yl)propanamide;hydrochloride
CID 23724258
ethyl 1-[3-(4-bromoanilino)-3-oxopropyl]piperidine-4-carboxylate
CID 1149589
ethyl (3S)-1-[2-(4-acetylanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533005

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate (CID 2902209) is ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(CCC(=O)Nc2ccc(Br)c(C)c2)C1.
What is the InChIKey of ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate?
The InChIKey is OPXBVBURIYYMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O3/c1-3-24-18(23)14-5-4-9-21(12-14)10-8-17(22)20-15-6-7-16(19)13(2)11-15/h6-7,11,14H,3-5,8-10,12H2,1-2H3,(H,20,22).
What are the key properties of ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate?
ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate has a molecular weight of 397.31 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate is sourced from PubChem (CID 2902209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).