[2-(N-methylanilino)-2-oxoethyl] 2-[[2-[(2,4-dichlorobenzoyl)amino]acetyl]amino]acetate

C20H19Cl2N3O5 — CID 2450904

IUPAC[2-(N-methylanilino)-2-oxoethyl] 2-[[2-[(2,4-dichlorobenzoyl)amino]acetyl]amino]acetate
SMILESCN(C(=O)COC(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C20H19Cl2N3O5/c1-25(14-5-3-2-4-6-14)18(27)12-30-19(28)11-23-17(26)10-24-20(29)15-8-7-13(21)9-16(15)22/h2-9H,10-12H2,1H3,(H,23,26)(H,24,29)
InChIKeyQNQMPEHRGWBDNH-UHFFFAOYSA-N
MW452.29 g/mol
LogP2.05
Rot. Bonds8

About [2-(N-methylanilino)-2-oxoethyl] 2-[[2-[(2,4-dichlorobenzoyl)amino]acetyl]amino]acetate

[2-(N-methylanilino)-2-oxoethyl] 2-[[2-[(2,4-dichlorobenzoyl)amino]acetyl]amino]acetate (PubChem CID 2450904) has the molecular formula C20H19Cl2N3O5 and a molecular weight of 452.29 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 2-[[2-[(2,4-dichlorobenzoyl)amino]acetyl]amino]acetate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 2-[[2-[(2,4-dichlorobenzoyl)amino]acetyl]amino]acetate
PubChem CID2450904
Molecular FormulaC20H19Cl2N3O5
Molecular Weight452.29 g/mol
Exact Mass451.07
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 2-[[2-[(2,4-dichlorobenzoyl)amino]acetyl]amino]acetate
SMILESCN(C(=O)COC(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C20H19Cl2N3O5/c1-25(14-5-3-2-4-6-14)18(27)12-30-19(28)11-23-17(26)10-24-20(29)15-8-7-13(21)9-16(15)22/h2-9H,10-12H2,1H3,(H,23,26)(H,24,29)
InChIKeyQNQMPEHRGWBDNH-UHFFFAOYSA-N
XLogP2.05
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.29
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 2-[[2-[(2,4-dichlorobenzoyl)amino]acetyl]amino]acetate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 2-[[2-[(2,4-dichlorobenzoyl)amino]acetyl]amino]acetate (CID 2450904) is [2-(N-methylanilino)-2-oxoethyl] 2-[[2-[(2,4-dichlorobenzoyl)amino]acetyl]amino]acetate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 2-[[2-[(2,4-dichlorobenzoyl)amino]acetyl]amino]acetate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 2-[[2-[(2,4-dichlorobenzoyl)amino]acetyl]amino]acetate is CN(C(=O)COC(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 2-[[2-[(2,4-dichlorobenzoyl)amino]acetyl]amino]acetate?
The InChIKey is QNQMPEHRGWBDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O5/c1-25(14-5-3-2-4-6-14)18(27)12-30-19(28)11-23-17(26)10-24-20(29)15-8-7-13(21)9-16(15)22/h2-9H,10-12H2,1H3,(H,23,26)(H,24,29).
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 2-[[2-[(2,4-dichlorobenzoyl)amino]acetyl]amino]acetate?
[2-(N-methylanilino)-2-oxoethyl] 2-[[2-[(2,4-dichlorobenzoyl)amino]acetyl]amino]acetate has a molecular weight of 452.29 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] 2-[[2-[(2,4-dichlorobenzoyl)amino]acetyl]amino]acetate is sourced from PubChem (CID 2450904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).