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

C22H24BrN3O3 — CID 46253450

IUPACethyl 4-[1-(4-bromoanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C22H24BrN3O3/c1-2-29-22(28)25-13-11-17(12-14-25)26-20(24-16-9-7-15(23)8-10-16)18-5-3-4-6-19(18)21(26)27/h3-10,17,20,24H,2,11-14H2,1H3
InChIKeyULOAPTIGZSHSCX-UHFFFAOYSA-N
MW458.36 g/mol
LogP4.64
Rot. Bonds4

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

ethyl 4-[1-(4-bromoanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate (PubChem CID 46253450) has the molecular formula C22H24BrN3O3 and a molecular weight of 458.36 g/mol. Its IUPAC name is ethyl 4-[1-(4-bromoanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(4-bromoanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
PubChem CID46253450
Molecular FormulaC22H24BrN3O3
Molecular Weight458.36 g/mol
Exact Mass457.10
IUPAC Nameethyl 4-[1-(4-bromoanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C22H24BrN3O3/c1-2-29-22(28)25-13-11-17(12-14-25)26-20(24-16-9-7-15(23)8-10-16)18-5-3-4-6-19(18)21(26)27/h3-10,17,20,24H,2,11-14H2,1H3
InChIKeyULOAPTIGZSHSCX-UHFFFAOYSA-N
XLogP4.64
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[1-(4-bromo-3-methylanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
CID 46253451
ethyl 4-(9H-fluoren-9-ylamino)piperidine-1-carboxylate
CID 40515300
ethyl 4-[(4-bromophenyl)carbamothioyl]piperazine-1-carboxylate
CID 1315067
ethyl 4-(3-bromoanilino)piperidine-1-carboxylate
CID 43762800
ethyl 4-(4-bromophenoxy)piperidine-1-carboxylate
CID 84608470
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
ethyl (1R)-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxylate
CID 97170543
ethyl 4-[(4-bromophenyl)sulfonylamino]piperidine-1-carboxylate
CID 26945526
ethyl 4-(2,4-dibromoanilino)piperidine-1-carboxylate
CID 43780824
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
N-ethoxy-4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 42765872
ethyl 4-[[2-(4-bromobenzoyl)benzoyl]amino]piperidine-1-carboxylate
CID 36884910

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(4-bromoanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(4-bromoanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate (CID 46253450) is ethyl 4-[1-(4-bromoanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(4-bromoanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(4-bromoanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccc(Br)cc2)CC1.
What is the InChIKey of ethyl 4-[1-(4-bromoanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
The InChIKey is ULOAPTIGZSHSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O3/c1-2-29-22(28)25-13-11-17(12-14-25)26-20(24-16-9-7-15(23)8-10-16)18-5-3-4-6-19(18)21(26)27/h3-10,17,20,24H,2,11-14H2,1H3.
What are the key properties of ethyl 4-[1-(4-bromoanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
ethyl 4-[1-(4-bromoanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate has a molecular weight of 458.36 g/mol, XLogP of 4.64, 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-bromoanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46253450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).