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

C20H20Cl2N2O5 — CID 46666368

IUPAC[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate
SMILESCCOC(=O)Nc1cccc(C(=O)OCC(=O)NC(C)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C20H20Cl2N2O5/c1-3-28-20(27)24-15-6-4-5-13(9-15)19(26)29-11-18(25)23-12(2)16-8-7-14(21)10-17(16)22/h4-10,12H,3,11H2,1-2H3,(H,23,25)(H,24,27)
InChIKeyLRUAVTRZKNDWGI-UHFFFAOYSA-N
MW439.30 g/mol
LogP4.60
Rot. Bonds7

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

[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate (PubChem CID 46666368) has the molecular formula C20H20Cl2N2O5 and a molecular weight of 439.30 g/mol. Its IUPAC name is [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate.

Molecular Properties

Compound Name[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate
PubChem CID46666368
Molecular FormulaC20H20Cl2N2O5
Molecular Weight439.30 g/mol
Exact Mass438.07
IUPAC Name[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate
SMILESCCOC(=O)Nc1cccc(C(=O)OCC(=O)NC(C)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C20H20Cl2N2O5/c1-3-28-20(27)24-15-6-4-5-13(9-15)19(26)29-11-18(25)23-12(2)16-8-7-14(21)10-17(16)22/h4-10,12H,3,11H2,1-2H3,(H,23,25)(H,24,27)
InChIKeyLRUAVTRZKNDWGI-UHFFFAOYSA-N
XLogP4.60
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate with MolForge

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Related Compounds

[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8612548
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 2506559
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518897
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2,6-difluorobenzoate
CID 2515584
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate
CID 7838622
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate
CID 46659765
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 9491544
ethyl 3-[(2,4-dichlorobenzoyl)amino]benzoate
CID 769408
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-chlorobenzoate
CID 55397519
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515658
[2-oxo-2-(propan-2-ylamino)ethyl] 3-chlorobenzoate
CID 2503816
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 42978732

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate?
The IUPAC name of [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate (CID 46666368) is [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate.
What is the SMILES notation for [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate?
The canonical SMILES for [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate is CCOC(=O)Nc1cccc(C(=O)OCC(=O)NC(C)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate?
The InChIKey is LRUAVTRZKNDWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O5/c1-3-28-20(27)24-15-6-4-5-13(9-15)19(26)29-11-18(25)23-12(2)16-8-7-14(21)10-17(16)22/h4-10,12H,3,11H2,1-2H3,(H,23,25)(H,24,27).
What are the key properties of [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate?
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate has a molecular weight of 439.30 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(ethoxycarbonylamino)benzoate is sourced from PubChem (CID 46666368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).