[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate

C23H22Cl2N2O4 — CID 55562262

IUPAC[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
SMILESC=C1c2ccccc2C(=O)N1CCC(=O)OC(C)C(=O)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H22Cl2N2O4/c1-13(17-9-8-16(24)12-20(17)25)26-22(29)15(3)31-21(28)10-11-27-14(2)18-6-4-5-7-19(18)23(27)30/h4-9,12-13,15H,2,10-11H2,1,3H3,(H,26,29)
InChIKeyQYMUFOMUEFVUEP-UHFFFAOYSA-N
MW461.35 g/mol
LogP4.62
Rot. Bonds7

About [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate

[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate (PubChem CID 55562262) has the molecular formula C23H22Cl2N2O4 and a molecular weight of 461.35 g/mol. Its IUPAC name is [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
PubChem CID55562262
Molecular FormulaC23H22Cl2N2O4
Molecular Weight461.35 g/mol
Exact Mass460.10
IUPAC Name[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
SMILESC=C1c2ccccc2C(=O)N1CCC(=O)OC(C)C(=O)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H22Cl2N2O4/c1-13(17-9-8-16(24)12-20(17)25)26-22(29)15(3)31-21(28)10-11-27-14(2)18-6-4-5-7-19(18)23(27)30/h4-9,12-13,15H,2,10-11H2,1,3H3,(H,26,29)
InChIKeyQYMUFOMUEFVUEP-UHFFFAOYSA-N
XLogP4.62
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 40855482
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 55495590
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 7874941
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 51492454
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 55495589
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750418
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate
CID 51556459
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 8672064
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 7554458
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide
CID 9427038
[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8590476
3-(1-methylidene-3-oxoisoindol-2-yl)-N-[1-(2-methylphenyl)ethyl]propanamide
CID 18157963

Frequently Asked Questions

What is the IUPAC name of [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate?
The IUPAC name of [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate (CID 55562262) is [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate.
What is the SMILES notation for [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate?
The canonical SMILES for [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate is C=C1c2ccccc2C(=O)N1CCC(=O)OC(C)C(=O)NC(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate?
The InChIKey is QYMUFOMUEFVUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O4/c1-13(17-9-8-16(24)12-20(17)25)26-22(29)15(3)31-21(28)10-11-27-14(2)18-6-4-5-7-19(18)23(27)30/h4-9,12-13,15H,2,10-11H2,1,3H3,(H,26,29).
What are the key properties of [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate?
[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate has a molecular weight of 461.35 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate is sourced from PubChem (CID 55562262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).