ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;2-(2-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine

C20H22Cl6N4O4 — CID 87100583

IUPACethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;2-(2-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESCCOC(=O)CNCC(=O)OCC.Cc1ccccc1-c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C12H7Cl6N3.C8H15NO4/c1-6-4-2-3-5-7(6)8-19-9(11(13,14)15)21-10(20-8)12(16,17)18;1-3-12-7(10)5-9-6-8(11)13-4-2/h2-5H,1H3;9H,3-6H2,1-2H3
InChIKeyFAPXFKRYEIIPFY-UHFFFAOYSA-N
MW595.14 g/mol
LogP5.20
Rot. Bonds7

About ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;2-(2-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine

ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;2-(2-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine (PubChem CID 87100583) has the molecular formula C20H22Cl6N4O4 and a molecular weight of 595.14 g/mol. Its IUPAC name is ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;2-(2-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine.

Molecular Properties

Compound Nameethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;2-(2-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
PubChem CID87100583
Molecular FormulaC20H22Cl6N4O4
Molecular Weight595.14 g/mol
Exact Mass591.98
IUPAC Nameethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;2-(2-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESCCOC(=O)CNCC(=O)OCC.Cc1ccccc1-c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C12H7Cl6N3.C8H15NO4/c1-6-4-2-3-5-7(6)8-19-9(11(13,14)15)21-10(20-8)12(16,17)18;1-3-12-7(10)5-9-6-8(11)13-4-2/h2-5H,1H3;9H,3-6H2,1-2H3
InChIKeyFAPXFKRYEIIPFY-UHFFFAOYSA-N
XLogP5.20
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.14
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-chlorobenzoyl]amino]acetate
CID 174704092
ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloroanilino]acetate
CID 57135003
ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromoanilino]acetate
CID 57161719
ethyl 2-[2-(2-methylphenyl)ethylamino]acetate
CID 67794588
ethyl 2-(2-chloro-6-methylanilino)acetate
CID 66252153
4-(2-methylphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250358
ethyl 2-[[2-(2-methylphenyl)acetyl]amino]acetate
CID 26163301
ethyl 2-[[2-[benzyl-[2-[benzyl-[2-[(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl]amino]-2-oxoethyl]amino]acetate
CID 10768459
4-(2-ethoxyphenyl)-2,6-bis(2-methylphenyl)pyrimidine-5-carboxylic acid
CID 151058950
ethyl 2-(1-phenylethenylamino)acetate
CID 142204564
ethyl 2-(benzylamino)acetate;oxalic acid
CID 17052843
ethyl 2-[2-(2-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 78908719

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;2-(2-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine?
The IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;2-(2-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine (CID 87100583) is ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;2-(2-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine.
What is the SMILES notation for ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;2-(2-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine?
The canonical SMILES for ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;2-(2-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine is CCOC(=O)CNCC(=O)OCC.Cc1ccccc1-c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;2-(2-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine?
The InChIKey is FAPXFKRYEIIPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl6N3.C8H15NO4/c1-6-4-2-3-5-7(6)8-19-9(11(13,14)15)21-10(20-8)12(16,17)18;1-3-12-7(10)5-9-6-8(11)13-4-2/h2-5H,1H3;9H,3-6H2,1-2H3.
What are the key properties of ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;2-(2-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine?
ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;2-(2-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine has a molecular weight of 595.14 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;2-(2-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine is sourced from PubChem (CID 87100583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).