ethyl 1-[2-[2-(3H-isoindol-1-ylamino)ethoxy]-2-oxoethyl]piperidine-4-carboxylate

C20H27N3O4 — CID 58726849

IUPACethyl 1-[2-[2-(3H-isoindol-1-ylamino)ethoxy]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)OCCNC2=NCc3ccccc32)CC1
InChIInChI=1S/C20H27N3O4/c1-2-26-20(25)15-7-10-23(11-8-15)14-18(24)27-12-9-21-19-17-6-4-3-5-16(17)13-22-19/h3-6,15H,2,7-14H2,1H3,(H,21,22)
InChIKeyIUSYSKRERJPGAR-UHFFFAOYSA-N
MW373.45 g/mol
LogP1.35
Rot. Bonds7

About ethyl 1-[2-[2-(3H-isoindol-1-ylamino)ethoxy]-2-oxoethyl]piperidine-4-carboxylate

ethyl 1-[2-[2-(3H-isoindol-1-ylamino)ethoxy]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 58726849) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is ethyl 1-[2-[2-(3H-isoindol-1-ylamino)ethoxy]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-(3H-isoindol-1-ylamino)ethoxy]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID58726849
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Nameethyl 1-[2-[2-(3H-isoindol-1-ylamino)ethoxy]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)OCCNC2=NCc3ccccc32)CC1
InChIInChI=1S/C20H27N3O4/c1-2-26-20(25)15-7-10-23(11-8-15)14-18(24)27-12-9-21-19-17-6-4-3-5-16(17)13-22-19/h3-6,15H,2,7-14H2,1H3,(H,21,22)
InChIKeyIUSYSKRERJPGAR-UHFFFAOYSA-N
XLogP1.35
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 1-[2-[2-(3H-isoindol-1-ylamino)ethoxy]-2-oxoethyl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-(2-anilinoethyl)piperidine-4-carboxylate
CID 71035315
2-(3H-isoindol-1-ylamino)ethyl 3-methyl-4-nitrobenzoate
CID 58727280
3-(3H-isoindol-1-ylamino)propyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 58727058
ethyl 1-[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]piperidine-4-carboxylate
CID 54837905
methyl 2-[2-(4-ethoxycarbonylpiperidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55410979
ethyl 1-(2-methyl-3-phenylprop-2-enyl)piperidine-4-carboxylate
CID 757381
ethyl 1-[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 78787338
benzene;ethyl 1-ethylpiperidine-4-carboxylate
CID 90944118
ethyl 1-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8772914
ethyl 1-[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 8931532
ethyl 1-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylate
CID 46800821
ethyl 1-[2-(2-propoxyphenoxy)ethyl]piperidine-4-carboxylate
CID 6457402

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-(3H-isoindol-1-ylamino)ethoxy]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[2-(3H-isoindol-1-ylamino)ethoxy]-2-oxoethyl]piperidine-4-carboxylate (CID 58726849) is ethyl 1-[2-[2-(3H-isoindol-1-ylamino)ethoxy]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-(3H-isoindol-1-ylamino)ethoxy]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-(3H-isoindol-1-ylamino)ethoxy]-2-oxoethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC(=O)OCCNC2=NCc3ccccc32)CC1.
What is the InChIKey of ethyl 1-[2-[2-(3H-isoindol-1-ylamino)ethoxy]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is IUSYSKRERJPGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-2-26-20(25)15-7-10-23(11-8-15)14-18(24)27-12-9-21-19-17-6-4-3-5-16(17)13-22-19/h3-6,15H,2,7-14H2,1H3,(H,21,22).
What are the key properties of ethyl 1-[2-[2-(3H-isoindol-1-ylamino)ethoxy]-2-oxoethyl]piperidine-4-carboxylate?
ethyl 1-[2-[2-(3H-isoindol-1-ylamino)ethoxy]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-(3H-isoindol-1-ylamino)ethoxy]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 58726849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).