[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate

C17H18Cl2N2O5 — CID 55427580

IUPAC[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate
SMILESCC(NC(=O)COC(=O)CCN1C(=O)CCC1=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H18Cl2N2O5/c1-10(11-2-3-12(18)13(19)8-11)20-14(22)9-26-17(25)6-7-21-15(23)4-5-16(21)24/h2-3,8,10H,4-7,9H2,1H3,(H,20,22)
InChIKeyPHXCKZVKCSFVNV-UHFFFAOYSA-N
MW401.25 g/mol
LogP2.25
Rot. Bonds7

About [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate

[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate (PubChem CID 55427580) has the molecular formula C17H18Cl2N2O5 and a molecular weight of 401.25 g/mol. Its IUPAC name is [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate.

Molecular Properties

Compound Name[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate
PubChem CID55427580
Molecular FormulaC17H18Cl2N2O5
Molecular Weight401.25 g/mol
Exact Mass400.06
IUPAC Name[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate
SMILESCC(NC(=O)COC(=O)CCN1C(=O)CCC1=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H18Cl2N2O5/c1-10(11-2-3-12(18)13(19)8-11)20-14(22)9-26-17(25)6-7-21-15(23)4-5-16(21)24/h2-3,8,10H,4-7,9H2,1H3,(H,20,22)
InChIKeyPHXCKZVKCSFVNV-UHFFFAOYSA-N
XLogP2.25
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 47071121
[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-phenylpropanoate
CID 7957969
[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791260
2-(2-aminoethoxy)-N-[1-(3,4-dichlorophenyl)ethyl]acetamide
CID 79473884
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 46685666
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7725126
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 46812420
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
CID 46660894
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 31395963
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549671
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 8532627
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8785802

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate?
The IUPAC name of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate (CID 55427580) is [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate.
What is the SMILES notation for [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate?
The canonical SMILES for [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate is CC(NC(=O)COC(=O)CCN1C(=O)CCC1=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate?
The InChIKey is PHXCKZVKCSFVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O5/c1-10(11-2-3-12(18)13(19)8-11)20-14(22)9-26-17(25)6-7-21-15(23)4-5-16(21)24/h2-3,8,10H,4-7,9H2,1H3,(H,20,22).
What are the key properties of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate?
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate has a molecular weight of 401.25 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate is sourced from PubChem (CID 55427580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).