[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate

C27H29BrN2O3 — CID 2409887

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CC[C@H](C(C)(C)C)C3)c(Br)c1
InChIInChI=1S/C27H29BrN2O3/c1-16-9-11-23(20(28)13-16)30-24(31)15-33-26(32)25-18-7-5-6-8-21(18)29-22-12-10-17(14-19(22)25)27(2,3)4/h5-9,11,13,17H,10,12,14-15H2,1-4H3,(H,30,31)/t17-/m0/s1
InChIKeyDLZKKOFFMIUBAL-KRWDZBQOSA-N
MW509.44 g/mol
LogP6.25
Rot. Bonds4

About [2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate

[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 2409887) has the molecular formula C27H29BrN2O3 and a molecular weight of 509.44 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID2409887
Molecular FormulaC27H29BrN2O3
Molecular Weight509.44 g/mol
Exact Mass508.14
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CC[C@H](C(C)(C)C)C3)c(Br)c1
InChIInChI=1S/C27H29BrN2O3/c1-16-9-11-23(20(28)13-16)30-24(31)15-33-26(32)25-18-7-5-6-8-21(18)29-22-12-10-17(14-19(22)25)27(2,3)4/h5-9,11,13,17H,10,12,14-15H2,1-4H3,(H,30,31)/t17-/m0/s1
InChIKeyDLZKKOFFMIUBAL-KRWDZBQOSA-N
XLogP6.25
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.44
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate with MolForge

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Related Compounds

[2-(4-bromo-3-methylanilino)-2-oxoethyl] (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 32699231
[2-(2-iodoanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23969723
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23857980
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23857968
[2-(carbamoylamino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2691062
[2-(4-carbamoylanilino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 41167109
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7839961
[2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7839977
[2-(cyclooctylamino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 3898235
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23881714
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7839974
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 3958326

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 2409887) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate is Cc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CC[C@H](C(C)(C)C)C3)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is DLZKKOFFMIUBAL-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H29BrN2O3/c1-16-9-11-23(20(28)13-16)30-24(31)15-33-26(32)25-18-7-5-6-8-21(18)29-22-12-10-17(14-19(22)25)27(2,3)4/h5-9,11,13,17H,10,12,14-15H2,1-4H3,(H,30,31)/t17-/m0/s1.
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 509.44 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 2409887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).