ethyl 4-[1-(4-ethoxyanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate

C24H29N3O4 — CID 45489085

IUPACethyl 4-[1-(4-ethoxyanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccc(OCC)cc2)CC1
InChIInChI=1S/C24H29N3O4/c1-3-30-19-11-9-17(10-12-19)25-22-20-7-5-6-8-21(20)23(28)27(22)18-13-15-26(16-14-18)24(29)31-4-2/h5-12,18,22,25H,3-4,13-16H2,1-2H3
InChIKeyMNZNAECPDOWVPO-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.27
Rot. Bonds6

About ethyl 4-[1-(4-ethoxyanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate

ethyl 4-[1-(4-ethoxyanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate (PubChem CID 45489085) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is ethyl 4-[1-(4-ethoxyanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(4-ethoxyanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
PubChem CID45489085
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Nameethyl 4-[1-(4-ethoxyanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccc(OCC)cc2)CC1
InChIInChI=1S/C24H29N3O4/c1-3-30-19-11-9-17(10-12-19)25-22-20-7-5-6-8-21(20)23(28)27(22)18-13-15-26(16-14-18)24(29)31-4-2/h5-12,18,22,25H,3-4,13-16H2,1-2H3
InChIKeyMNZNAECPDOWVPO-UHFFFAOYSA-N
XLogP4.27
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(4-ethoxyanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(4-ethoxyanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate (CID 45489085) is ethyl 4-[1-(4-ethoxyanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(4-ethoxyanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(4-ethoxyanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccc(OCC)cc2)CC1.
What is the InChIKey of ethyl 4-[1-(4-ethoxyanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
The InChIKey is MNZNAECPDOWVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-3-30-19-11-9-17(10-12-19)25-22-20-7-5-6-8-21(20)23(28)27(22)18-13-15-26(16-14-18)24(29)31-4-2/h5-12,18,22,25H,3-4,13-16H2,1-2H3.
What are the key properties of ethyl 4-[1-(4-ethoxyanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
ethyl 4-[1-(4-ethoxyanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate has a molecular weight of 423.51 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(4-ethoxyanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 45489085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).