2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(4-chlorobenzoyl)amino]butanoate

C21H19ClN2O5 — CID 2488094

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(4-chlorobenzoyl)amino]butanoate
SMILESO=C(CCCNC(=O)c1ccc(Cl)cc1)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19ClN2O5/c22-15-9-7-14(8-10-15)19(26)23-11-3-6-18(25)29-13-12-24-20(27)16-4-1-2-5-17(16)21(24)28/h1-2,4-5,7-10H,3,6,11-13H2,(H,23,26)
InChIKeyCERLVIOENPHRGX-UHFFFAOYSA-N
MW414.85 g/mol
LogP2.69
Rot. Bonds8

About 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(4-chlorobenzoyl)amino]butanoate

2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(4-chlorobenzoyl)amino]butanoate (PubChem CID 2488094) has the molecular formula C21H19ClN2O5 and a molecular weight of 414.85 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(4-chlorobenzoyl)amino]butanoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(4-chlorobenzoyl)amino]butanoate
PubChem CID2488094
Molecular FormulaC21H19ClN2O5
Molecular Weight414.85 g/mol
Exact Mass414.10
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(4-chlorobenzoyl)amino]butanoate
SMILESO=C(CCCNC(=O)c1ccc(Cl)cc1)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19ClN2O5/c22-15-9-7-14(8-10-15)19(26)23-11-3-6-18(25)29-13-12-24-20(27)16-4-1-2-5-17(16)21(24)28/h1-2,4-5,7-10H,3,6,11-13H2,(H,23,26)
InChIKeyCERLVIOENPHRGX-UHFFFAOYSA-N
XLogP2.69
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[2-(5-chloro-1,3-dioxoisoindol-2-yl)ethyl]benzamide
CID 113082271
3-(6-methyl-2-pyridinyl)propyl 4-[(4-chlorobenzoyl)amino]butanoate
CID 78769337
[2-(methylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 4795054
[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 27915905
4-chloro-N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]phenyl]benzamide
CID 55677974
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874
4-chloro-N-[4-oxo-4-(2-phenoxyethylamino)butyl]benzamide
CID 26903822
3-amino-N-[4-(1,3-dioxoisoindol-2-yl)butyl]propanamide
CID 119323792
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-(4-chlorophenyl)carbamothioate
CID 503684
N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-4-methoxybenzamide
CID 108537858
4-chloro-N-[8-[(4-chlorobenzoyl)amino]octyl]benzamide
CID 3606775
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209289

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(4-chlorobenzoyl)amino]butanoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(4-chlorobenzoyl)amino]butanoate (CID 2488094) is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(4-chlorobenzoyl)amino]butanoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(4-chlorobenzoyl)amino]butanoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(4-chlorobenzoyl)amino]butanoate is O=C(CCCNC(=O)c1ccc(Cl)cc1)OCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(4-chlorobenzoyl)amino]butanoate?
The InChIKey is CERLVIOENPHRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5/c22-15-9-7-14(8-10-15)19(26)23-11-3-6-18(25)29-13-12-24-20(27)16-4-1-2-5-17(16)21(24)28/h1-2,4-5,7-10H,3,6,11-13H2,(H,23,26).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(4-chlorobenzoyl)amino]butanoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(4-chlorobenzoyl)amino]butanoate has a molecular weight of 414.85 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(4-chlorobenzoyl)amino]butanoate is sourced from PubChem (CID 2488094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).