[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate

C20H20Cl2N2O4 — CID 46819019

IUPAC[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate
SMILESCC(=O)NCc1ccc(C(=O)OCC(=O)NC(C)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C20H20Cl2N2O4/c1-12(16-7-8-17(21)18(22)9-16)24-19(26)11-28-20(27)15-5-3-14(4-6-15)10-23-13(2)25/h3-9,12H,10-11H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyTVTNTRHBOAWZAT-UHFFFAOYSA-N
MW423.30 g/mol
LogP3.66
Rot. Bonds7

About [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate

[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate (PubChem CID 46819019) has the molecular formula C20H20Cl2N2O4 and a molecular weight of 423.30 g/mol. Its IUPAC name is [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate.

Molecular Properties

Compound Name[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate
PubChem CID46819019
Molecular FormulaC20H20Cl2N2O4
Molecular Weight423.30 g/mol
Exact Mass422.08
IUPAC Name[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate
SMILESCC(=O)NCc1ccc(C(=O)OCC(=O)NC(C)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C20H20Cl2N2O4/c1-12(16-7-8-17(21)18(22)9-16)24-19(26)11-28-20(27)15-5-3-14(4-6-15)10-23-13(2)25/h3-9,12H,10-11H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyTVTNTRHBOAWZAT-UHFFFAOYSA-N
XLogP3.66
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(acetamidomethyl)-N-[1-(3,4-dichlorophenyl)ethyl]benzamide
CID 78804735
[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] 5-methylfuran-2-carboxylate
CID 31395963
[2-(butan-2-ylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195539
[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8611803
[2-(methylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195544
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7768307
[2-(ethylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195545
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549671
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734846
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 46789450
4-[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethoxy]benzamide
CID 7931207

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate?
The IUPAC name of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate (CID 46819019) is [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate.
What is the SMILES notation for [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate?
The canonical SMILES for [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate is CC(=O)NCc1ccc(C(=O)OCC(=O)NC(C)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate?
The InChIKey is TVTNTRHBOAWZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O4/c1-12(16-7-8-17(21)18(22)9-16)24-19(26)11-28-20(27)15-5-3-14(4-6-15)10-23-13(2)25/h3-9,12H,10-11H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate?
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate has a molecular weight of 423.30 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate is sourced from PubChem (CID 46819019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).