tert-butyl 2-(3-acetamido-N-(2,4,6-trichlorobenzoyl)anilino)acetate

C21H21Cl3N2O4 — CID 59029174

IUPACtert-butyl 2-(3-acetamido-N-(2,4,6-trichlorobenzoyl)anilino)acetate
SMILESCC(=O)Nc1cccc(N(CC(=O)OC(C)(C)C)C(=O)c2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C21H21Cl3N2O4/c1-12(27)25-14-6-5-7-15(10-14)26(11-18(28)30-21(2,3)4)20(29)19-16(23)8-13(22)9-17(19)24/h5-10H,11H2,1-4H3,(H,25,27)
InChIKeyXRWPOASAKNDCQX-UHFFFAOYSA-N
MW471.77 g/mol
LogP5.59
Rot. Bonds5

About tert-butyl 2-(3-acetamido-N-(2,4,6-trichlorobenzoyl)anilino)acetate

tert-butyl 2-(3-acetamido-N-(2,4,6-trichlorobenzoyl)anilino)acetate (PubChem CID 59029174) has the molecular formula C21H21Cl3N2O4 and a molecular weight of 471.77 g/mol. Its IUPAC name is tert-butyl 2-(3-acetamido-N-(2,4,6-trichlorobenzoyl)anilino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-acetamido-N-(2,4,6-trichlorobenzoyl)anilino)acetate
PubChem CID59029174
Molecular FormulaC21H21Cl3N2O4
Molecular Weight471.77 g/mol
Exact Mass470.06
IUPAC Nametert-butyl 2-(3-acetamido-N-(2,4,6-trichlorobenzoyl)anilino)acetate
SMILESCC(=O)Nc1cccc(N(CC(=O)OC(C)(C)C)C(=O)c2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C21H21Cl3N2O4/c1-12(27)25-14-6-5-7-15(10-14)26(11-18(28)30-21(2,3)4)20(29)19-16(23)8-13(22)9-17(19)24/h5-10H,11H2,1-4H3,(H,25,27)
InChIKeyXRWPOASAKNDCQX-UHFFFAOYSA-N
XLogP5.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.77
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-(3-acetamido-N-(2,4,6-trichlorobenzoyl)anilino)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-(3-acetyl-N-(2,6-difluorobenzoyl)anilino)acetate
CID 59029264
tert-butyl 2-[3-(3-chlorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate
CID 59029205
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3,4-difluorophenyl)anilino]acetate
CID 59029180
tert-butyl 2-[N-(2,6-dichlorobenzoyl)-3-(2-methylpyrimidin-4-yl)anilino]acetate
CID 59029370
tert-butyl 2-[3-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-(2,6-difluorobenzoyl)anilino]acetate
CID 59593400
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(difluoromethoxy)anilino]acetate
CID 59029315
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-methylphenyl)anilino]acetate
CID 59593408
tert-butyl 2-[(3-chlorophenyl)carbamoylamino]acetate
CID 140974829
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-methylthiophen-2-yl)anilino]acetate
CID 59029413
2-(3-acetamido-N-acetylanilino)-N-(3-chloro-4-fluorophenyl)acetamide
CID 113175826
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-ethynylphenyl)anilino]acetate
CID 59593379
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(1,3-oxazol-5-yl)anilino]acetate
CID 59029303

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-acetamido-N-(2,4,6-trichlorobenzoyl)anilino)acetate?
The IUPAC name of tert-butyl 2-(3-acetamido-N-(2,4,6-trichlorobenzoyl)anilino)acetate (CID 59029174) is tert-butyl 2-(3-acetamido-N-(2,4,6-trichlorobenzoyl)anilino)acetate.
What is the SMILES notation for tert-butyl 2-(3-acetamido-N-(2,4,6-trichlorobenzoyl)anilino)acetate?
The canonical SMILES for tert-butyl 2-(3-acetamido-N-(2,4,6-trichlorobenzoyl)anilino)acetate is CC(=O)Nc1cccc(N(CC(=O)OC(C)(C)C)C(=O)c2c(Cl)cc(Cl)cc2Cl)c1.
What is the InChIKey of tert-butyl 2-(3-acetamido-N-(2,4,6-trichlorobenzoyl)anilino)acetate?
The InChIKey is XRWPOASAKNDCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl3N2O4/c1-12(27)25-14-6-5-7-15(10-14)26(11-18(28)30-21(2,3)4)20(29)19-16(23)8-13(22)9-17(19)24/h5-10H,11H2,1-4H3,(H,25,27).
What are the key properties of tert-butyl 2-(3-acetamido-N-(2,4,6-trichlorobenzoyl)anilino)acetate?
tert-butyl 2-(3-acetamido-N-(2,4,6-trichlorobenzoyl)anilino)acetate has a molecular weight of 471.77 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-acetamido-N-(2,4,6-trichlorobenzoyl)anilino)acetate is sourced from PubChem (CID 59029174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).