2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(2,6-dichlorophenyl)acetamide

C21H19Cl3N2O3 — CID 55351320

IUPAC2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(2,6-dichlorophenyl)acetamide
SMILESCCc1cc2oc(=O)cc(CN(C)CC(=O)Nc3c(Cl)cccc3Cl)c2cc1Cl
InChIInChI=1S/C21H19Cl3N2O3/c1-3-12-7-18-14(9-17(12)24)13(8-20(28)29-18)10-26(2)11-19(27)25-21-15(22)5-4-6-16(21)23/h4-9H,3,10-11H2,1-2H3,(H,25,27)
InChIKeyLEYDPSLKBVTXFX-UHFFFAOYSA-N
MW453.75 g/mol
LogP5.39
Rot. Bonds6

About 2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(2,6-dichlorophenyl)acetamide

2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(2,6-dichlorophenyl)acetamide (PubChem CID 55351320) has the molecular formula C21H19Cl3N2O3 and a molecular weight of 453.75 g/mol. Its IUPAC name is 2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(2,6-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(2,6-dichlorophenyl)acetamide
PubChem CID55351320
Molecular FormulaC21H19Cl3N2O3
Molecular Weight453.75 g/mol
Exact Mass452.05
IUPAC Name2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(2,6-dichlorophenyl)acetamide
SMILESCCc1cc2oc(=O)cc(CN(C)CC(=O)Nc3c(Cl)cccc3Cl)c2cc1Cl
InChIInChI=1S/C21H19Cl3N2O3/c1-3-12-7-18-14(9-17(12)24)13(8-20(28)29-18)10-26(2)11-19(27)25-21-15(22)5-4-6-16(21)23/h4-9H,3,10-11H2,1-2H3,(H,25,27)
InChIKeyLEYDPSLKBVTXFX-UHFFFAOYSA-N
XLogP5.39
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.75
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dichlorophenyl)-2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]acetamide
CID 27253817
N-(2,6-dichlorophenyl)-2-(4-ethyl-2-oxochromen-7-yl)oxyacetamide
CID 41402685
N-(2-ethylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methyl-methylamino]acetamide
CID 9303635
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-methylamino]-N-(2,6-dichlorophenyl)acetamide
CID 9286967
N-tert-butyl-2-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]acetamide
CID 8767253
6-chloro-4-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-7-ethylchromen-2-one
CID 55680391
ethyl N-[4-[[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]methyl]-2-oxochromen-7-yl]carbamate
CID 55351227
N-methyl-2-[methyl-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]amino]acetamide
CID 78825945
N-(2,6-dichlorophenyl)-2-(dimethylamino)acetamide
CID 9255062
N-[(2-chlorophenyl)methyl]-2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]acetamide
CID 9287193
2-[(2-chlorophenyl)methyl-methylamino]-N-(2,3,5,6-tetrachlorophenyl)acetamide
CID 18282633
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2,6-dichlorophenyl)acetamide
CID 2699425

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(2,6-dichlorophenyl)acetamide?
The IUPAC name of 2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(2,6-dichlorophenyl)acetamide (CID 55351320) is 2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(2,6-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(2,6-dichlorophenyl)acetamide?
The canonical SMILES for 2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(2,6-dichlorophenyl)acetamide is CCc1cc2oc(=O)cc(CN(C)CC(=O)Nc3c(Cl)cccc3Cl)c2cc1Cl.
What is the InChIKey of 2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(2,6-dichlorophenyl)acetamide?
The InChIKey is LEYDPSLKBVTXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3N2O3/c1-3-12-7-18-14(9-17(12)24)13(8-20(28)29-18)10-26(2)11-19(27)25-21-15(22)5-4-6-16(21)23/h4-9H,3,10-11H2,1-2H3,(H,25,27).
What are the key properties of 2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(2,6-dichlorophenyl)acetamide?
2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(2,6-dichlorophenyl)acetamide has a molecular weight of 453.75 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(2,6-dichlorophenyl)acetamide is sourced from PubChem (CID 55351320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).