acetic acid;2-(diethylamino)ethyl 2-(2,6-dichloro-3-methylanilino)benzoate

C22H28Cl2N2O4 — CID 24752851

IUPACacetic acid;2-(diethylamino)ethyl 2-(2,6-dichloro-3-methylanilino)benzoate
SMILESCC(=O)O.CCN(CC)CCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
InChIInChI=1S/C20H24Cl2N2O2.C2H4O2/c1-4-24(5-2)12-13-26-20(25)15-8-6-7-9-17(15)23-19-16(21)11-10-14(3)18(19)22;1-2(3)4/h6-11,23H,4-5,12-13H2,1-3H3;1H3,(H,3,4)
InChIKeyZVRWZQATSTUFDV-UHFFFAOYSA-N
MW455.38 g/mol
LogP5.63
Rot. Bonds8

About acetic acid;2-(diethylamino)ethyl 2-(2,6-dichloro-3-methylanilino)benzoate

acetic acid;2-(diethylamino)ethyl 2-(2,6-dichloro-3-methylanilino)benzoate (PubChem CID 24752851) has the molecular formula C22H28Cl2N2O4 and a molecular weight of 455.38 g/mol. Its IUPAC name is acetic acid;2-(diethylamino)ethyl 2-(2,6-dichloro-3-methylanilino)benzoate.

Molecular Properties

Compound Nameacetic acid;2-(diethylamino)ethyl 2-(2,6-dichloro-3-methylanilino)benzoate
PubChem CID24752851
Molecular FormulaC22H28Cl2N2O4
Molecular Weight455.38 g/mol
Exact Mass454.14
IUPAC Nameacetic acid;2-(diethylamino)ethyl 2-(2,6-dichloro-3-methylanilino)benzoate
SMILESCC(=O)O.CCN(CC)CCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
InChIInChI=1S/C20H24Cl2N2O2.C2H4O2/c1-4-24(5-2)12-13-26-20(25)15-8-6-7-9-17(15)23-19-16(21)11-10-14(3)18(19)22;1-2(3)4/h6-11,23H,4-5,12-13H2,1-3H3;1H3,(H,3,4)
InChIKeyZVRWZQATSTUFDV-UHFFFAOYSA-N
XLogP5.63
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.38
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

azane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 70150385
butane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 70500245
2-[2-(2,6-dichloro-3-methylanilino)benzoyl]oxyacetic acid
CID 19842359
2-[2-(2,6-dichloro-3-methylanilino)ethyl-ethylamino]ethyl benzoate
CID 175333784
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;ethyl carbamate;prop-2-enoic acid
CID 70153226
6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 164516784
CID 70287777
CID 70287777
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;thiadiazole
CID 67561255
2-(2,6-dichloro-3-methylanilino)-N-(hydroxymethyl)benzamide
CID 57034426
3-bromo-6-chloro-2-fluorobenzonitrile;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 135371636
sodium;2-(2,6-dichloro-3-methylanilino)benzoate;hydrate
CID 23663959
sodium;2-(2,6-dichloro-3-methylanilino)benzoate;dihydrate
CID 23702523

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(diethylamino)ethyl 2-(2,6-dichloro-3-methylanilino)benzoate?
The IUPAC name of acetic acid;2-(diethylamino)ethyl 2-(2,6-dichloro-3-methylanilino)benzoate (CID 24752851) is acetic acid;2-(diethylamino)ethyl 2-(2,6-dichloro-3-methylanilino)benzoate.
What is the SMILES notation for acetic acid;2-(diethylamino)ethyl 2-(2,6-dichloro-3-methylanilino)benzoate?
The canonical SMILES for acetic acid;2-(diethylamino)ethyl 2-(2,6-dichloro-3-methylanilino)benzoate is CC(=O)O.CCN(CC)CCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl.
What is the InChIKey of acetic acid;2-(diethylamino)ethyl 2-(2,6-dichloro-3-methylanilino)benzoate?
The InChIKey is ZVRWZQATSTUFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2O2.C2H4O2/c1-4-24(5-2)12-13-26-20(25)15-8-6-7-9-17(15)23-19-16(21)11-10-14(3)18(19)22;1-2(3)4/h6-11,23H,4-5,12-13H2,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-(diethylamino)ethyl 2-(2,6-dichloro-3-methylanilino)benzoate?
acetic acid;2-(diethylamino)ethyl 2-(2,6-dichloro-3-methylanilino)benzoate has a molecular weight of 455.38 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(diethylamino)ethyl 2-(2,6-dichloro-3-methylanilino)benzoate is sourced from PubChem (CID 24752851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).