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

C23H27N3O3 — CID 5309918

IUPACethyl 4-[1-(2-methylanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccccc2C)CC1
InChIInChI=1S/C23H27N3O3/c1-3-29-23(28)25-14-12-17(13-15-25)26-21(24-20-11-7-4-8-16(20)2)18-9-5-6-10-19(18)22(26)27/h4-11,17,21,24H,3,12-15H2,1-2H3
InChIKeyKJVDTFOIWNSCJY-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.18
Rot. Bonds4

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

ethyl 4-[1-(2-methylanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate (PubChem CID 5309918) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is ethyl 4-[1-(2-methylanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(2-methylanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
PubChem CID5309918
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Nameethyl 4-[1-(2-methylanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccccc2C)CC1
InChIInChI=1S/C23H27N3O3/c1-3-29-23(28)25-14-12-17(13-15-25)26-21(24-20-11-7-4-8-16(20)2)18-9-5-6-10-19(18)22(26)27/h4-11,17,21,24H,3,12-15H2,1-2H3
InChIKeyKJVDTFOIWNSCJY-UHFFFAOYSA-N
XLogP4.18
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(2-methylanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(2-methylanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate (CID 5309918) is ethyl 4-[1-(2-methylanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(2-methylanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(2-methylanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccccc2C)CC1.
What is the InChIKey of ethyl 4-[1-(2-methylanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
The InChIKey is KJVDTFOIWNSCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-3-29-23(28)25-14-12-17(13-15-25)26-21(24-20-11-7-4-8-16(20)2)18-9-5-6-10-19(18)22(26)27/h4-11,17,21,24H,3,12-15H2,1-2H3.
What are the key properties of ethyl 4-[1-(2-methylanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
ethyl 4-[1-(2-methylanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate has a molecular weight of 393.49 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(2-methylanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 5309918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).