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

C23H26BrN3O3 — CID 46253451

IUPACethyl 4-[1-(4-bromo-3-methylanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C23H26BrN3O3/c1-3-30-23(29)26-12-10-17(11-13-26)27-21(18-6-4-5-7-19(18)22(27)28)25-16-8-9-20(24)15(2)14-16/h4-9,14,17,21,25H,3,10-13H2,1-2H3
InChIKeyFQIAFHVOPFIEMS-UHFFFAOYSA-N
MW472.38 g/mol
LogP4.94
Rot. Bonds4

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

ethyl 4-[1-(4-bromo-3-methylanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate (PubChem CID 46253451) has the molecular formula C23H26BrN3O3 and a molecular weight of 472.38 g/mol. Its IUPAC name is ethyl 4-[1-(4-bromo-3-methylanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(4-bromo-3-methylanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
PubChem CID46253451
Molecular FormulaC23H26BrN3O3
Molecular Weight472.38 g/mol
Exact Mass471.12
IUPAC Nameethyl 4-[1-(4-bromo-3-methylanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C23H26BrN3O3/c1-3-30-23(29)26-12-10-17(11-13-26)27-21(18-6-4-5-7-19(18)22(27)28)25-16-8-9-20(24)15(2)14-16/h4-9,14,17,21,25H,3,10-13H2,1-2H3
InChIKeyFQIAFHVOPFIEMS-UHFFFAOYSA-N
XLogP4.94
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl 4-[1-(4-bromoanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
CID 46253450
2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one
CID 20866710
ethyl 4-[[2-(4-bromo-3-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108531774
ethyl 4-(9H-fluoren-9-ylamino)piperidine-1-carboxylate
CID 40515300
ethyl 4-(3-bromo-4-fluoroanilino)piperidine-1-carboxylate
CID 115909453
ethyl 4-(3-bromoanilino)piperidine-1-carboxylate
CID 43762800
ethyl 4-[[2-(3-bromo-4-methylanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 109003641
ethyl 4-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 4755803
ethyl 4-(4-bromo-3-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 26947788
ethyl (1R)-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxylate
CID 97170543
ethyl 4-(2,4-dibromoanilino)piperidine-1-carboxylate
CID 43780824
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(4-bromo-3-methylanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(4-bromo-3-methylanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate (CID 46253451) is ethyl 4-[1-(4-bromo-3-methylanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(4-bromo-3-methylanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(4-bromo-3-methylanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccc(Br)c(C)c2)CC1.
What is the InChIKey of ethyl 4-[1-(4-bromo-3-methylanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
The InChIKey is FQIAFHVOPFIEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O3/c1-3-30-23(29)26-12-10-17(11-13-26)27-21(18-6-4-5-7-19(18)22(27)28)25-16-8-9-20(24)15(2)14-16/h4-9,14,17,21,25H,3,10-13H2,1-2H3.
What are the key properties of ethyl 4-[1-(4-bromo-3-methylanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
ethyl 4-[1-(4-bromo-3-methylanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate has a molecular weight of 472.38 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(4-bromo-3-methylanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46253451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).