[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate

C27H28Cl2N2O3 — CID 3649083

IUPAC[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCC(OC(=O)c1c2c(nc3ccccc13)CCC(C(C)(C)C)C2)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C27H28Cl2N2O3/c1-15(25(32)30-19-13-17(28)12-18(29)14-19)34-26(33)24-20-7-5-6-8-22(20)31-23-10-9-16(11-21(23)24)27(2,3)4/h5-8,12-16H,9-11H2,1-4H3,(H,30,32)
InChIKeyJVYIEFYLUNTWMQ-UHFFFAOYSA-N
MW499.44 g/mol
LogP6.88
Rot. Bonds4

About [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate

[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 3649083) has the molecular formula C27H28Cl2N2O3 and a molecular weight of 499.44 g/mol. Its IUPAC name is [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID3649083
Molecular FormulaC27H28Cl2N2O3
Molecular Weight499.44 g/mol
Exact Mass498.15
IUPAC Name[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCC(OC(=O)c1c2c(nc3ccccc13)CCC(C(C)(C)C)C2)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C27H28Cl2N2O3/c1-15(25(32)30-19-13-17(28)12-18(29)14-19)34-26(33)24-20-7-5-6-8-22(20)31-23-10-9-16(11-21(23)24)27(2,3)4/h5-8,12-16H,9-11H2,1-4H3,(H,30,32)
InChIKeyJVYIEFYLUNTWMQ-UHFFFAOYSA-N
XLogP6.88
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.44
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 16533620
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23831739
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 4693829
[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 41075574
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 3305134
[(2R)-1-anilino-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2627743
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2456506
[(2R)-1-oxo-1-(propylamino)propan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 8997268
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7872571
[(2R)-1-oxo-1-(propylamino)propan-2-yl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 8997272
[2-(carbamoylamino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2691062
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7839961

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 3649083) is [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate is CC(OC(=O)c1c2c(nc3ccccc13)CCC(C(C)(C)C)C2)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is JVYIEFYLUNTWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N2O3/c1-15(25(32)30-19-13-17(28)12-18(29)14-19)34-26(33)24-20-7-5-6-8-22(20)31-23-10-9-16(11-21(23)24)27(2,3)4/h5-8,12-16H,9-11H2,1-4H3,(H,30,32).
What are the key properties of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 499.44 g/mol, XLogP of 6.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 3649083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).