sodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;hydrochloride

C28H33Cl3N3NaO3 — CID 68521742

IUPACsodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;hydrochloride
SMILESCCN(CC)CC(=O)Nc1c(C)cccc1C.Cl.O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+]
InChIInChI=1S/C14H11Cl2NO2.C14H22N2O.ClH.Na/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4;;/h1-7,17H,8H2,(H,18,19);7-9H,5-6,10H2,1-4H3,(H,15,17);1H;/q;;;+1/p-1
InChIKeyPCTJZCFTIBJNQC-UHFFFAOYSA-M
MW588.94 g/mol
LogP3.04
Rot. Bonds9

About sodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;hydrochloride

sodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;hydrochloride (PubChem CID 68521742) has the molecular formula C28H33Cl3N3NaO3 and a molecular weight of 588.94 g/mol. Its IUPAC name is sodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;hydrochloride.

Molecular Properties

Compound Namesodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;hydrochloride
PubChem CID68521742
Molecular FormulaC28H33Cl3N3NaO3
Molecular Weight588.94 g/mol
Exact Mass587.15
IUPAC Namesodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;hydrochloride
SMILESCCN(CC)CC(=O)Nc1c(C)cccc1C.Cl.O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+]
InChIInChI=1S/C14H11Cl2NO2.C14H22N2O.ClH.Na/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4;;/h1-7,17H,8H2,(H,18,19);7-9H,5-6,10H2,1-4H3,(H,15,17);1H;/q;;;+1/p-1
InChIKeyPCTJZCFTIBJNQC-UHFFFAOYSA-M
XLogP3.04
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.94
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

bis(2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide);dihydrochloride
CID 69335483
CID 89442401
CID 89442401
2-[2-(2,6-dichloroanilino)phenyl]acetate;tris(hydroxymethyl)-methylazanium
CID 15917937
2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;2,2,2-trichloroethane-1,1-diol
CID 67896039
2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;formic acid
CID 166652856
2-[butyl-[2-(diethylamino)ethyl]amino]-N-(2-chloro-6-methylphenyl)acetamide;hydrochloride
CID 138396783
2-[2-(2-bromo-6-chloroanilino)phenyl]acetate
CID 71777020
2-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 113162602
sodium 2-[2-(2,6-dichloroanilino)-5-methylphenyl]acetate
CID 23689082
potassium 2-[2-(3-chloro-2-methylanilino)phenyl]acetate
CID 163956747
2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylamino]-N-phenylacetamide
CID 34925634
2-(carboxymethylamino)acetic acid;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide
CID 6454431

Frequently Asked Questions

What is the IUPAC name of sodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;hydrochloride?
The IUPAC name of sodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;hydrochloride (CID 68521742) is sodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;hydrochloride.
What is the SMILES notation for sodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;hydrochloride?
The canonical SMILES for sodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;hydrochloride is CCN(CC)CC(=O)Nc1c(C)cccc1C.Cl.O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+].
What is the InChIKey of sodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;hydrochloride?
The InChIKey is PCTJZCFTIBJNQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11Cl2NO2.C14H22N2O.ClH.Na/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4;;/h1-7,17H,8H2,(H,18,19);7-9H,5-6,10H2,1-4H3,(H,15,17);1H;/q;;;+1/p-1.
What are the key properties of sodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;hydrochloride?
sodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;hydrochloride has a molecular weight of 588.94 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;hydrochloride is sourced from PubChem (CID 68521742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).