ethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride

C17H23ClF2N2O3 — CID 2902061

IUPACethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCCN(CCC(=O)Nc2ccc(F)c(F)c2)C1.Cl
InChIInChI=1S/C17H22F2N2O3.ClH/c1-2-24-17(23)12-4-3-8-21(11-12)9-7-16(22)20-13-5-6-14(18)15(19)10-13;/h5-6,10,12H,2-4,7-9,11H2,1H3,(H,20,22);1H
InChIKeyYDJDXXYBZNWWIZ-UHFFFAOYSA-N
MW376.83 g/mol
LogP2.99
Rot. Bonds6

About ethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride

ethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride (PubChem CID 2902061) has the molecular formula C17H23ClF2N2O3 and a molecular weight of 376.83 g/mol. Its IUPAC name is ethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride
PubChem CID2902061
Molecular FormulaC17H23ClF2N2O3
Molecular Weight376.83 g/mol
Exact Mass376.14
IUPAC Nameethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCCN(CCC(=O)Nc2ccc(F)c(F)c2)C1.Cl
InChIInChI=1S/C17H22F2N2O3.ClH/c1-2-24-17(23)12-4-3-8-21(11-12)9-7-16(22)20-13-5-6-14(18)15(19)10-13;/h5-6,10,12H,2-4,7-9,11H2,1H3,(H,20,22);1H
InChIKeyYDJDXXYBZNWWIZ-UHFFFAOYSA-N
XLogP2.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.83
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 2973554
Ethyl 1-[3-oxo-3-(4-toluidino)propyl]-4-piperidinecarboxylate
CID 772564
Ethyl 1-[3-(2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride
CID 2902741
N-(3,4-difluorophenyl)-3-(3-methylpiperidin-1-yl)propanamide
CID 3145276
Ethyl 1-(3-((4-fluorophenyl)amino)-3-oxopropyl)piperidine-4-carboxylate
CID 740130
Ethyl 1-{3-[(2,5-dimethylphenyl)amino]-3-oxopropyl}-3-piperidinecarboxylate hydrochloride
CID 2902546
Ethyl 1-[2-({3-[ethyl(phenyl)amino]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperidine-3-carboxylate
CID 3242410
1-(2-p-Tolylcarbamoyl-ethyl)-piperidine-3-carboxylic acid ethyl ester
CID 9549393
Ethyl 1-{3-[(3,5-dimethylphenyl)amino]-3-oxopropyl}piperidine-3-carboxylate
CID 2902504
Ethyl 1-[2-(3,5-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 3271364
1-[2-(3-Fluoro-phenylcarbamoyl)-ethyl]-piperidine-3-carboxylic acid ethyl ester
CID 647990
Ethyl 1-[3-oxo-3-(3-toluidino)propyl]-3-piperidinecarboxylate
CID 2900275

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride (CID 2902061) is ethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride is CCOC(=O)C1CCCN(CCC(=O)Nc2ccc(F)c(F)c2)C1.Cl.
What is the InChIKey of ethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride?
The InChIKey is YDJDXXYBZNWWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O3.ClH/c1-2-24-17(23)12-4-3-8-21(11-12)9-7-16(22)20-13-5-6-14(18)15(19)10-13;/h5-6,10,12H,2-4,7-9,11H2,1H3,(H,20,22);1H.
What are the key properties of ethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride?
ethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride has a molecular weight of 376.83 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 2902061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).