[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate

C17H16Cl2N2O3 — CID 7261040

IUPAC[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C17H16Cl2N2O3/c1-21(2)15-5-3-4-11(6-15)17(23)24-10-16(22)20-14-8-12(18)7-13(19)9-14/h3-9H,10H2,1-2H3,(H,20,22)
InChIKeyVRUFQUMHPQOSAI-UHFFFAOYSA-N
MW367.23 g/mol
LogP3.85
Rot. Bonds5

About [2-(3,5-dichloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate

[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate (PubChem CID 7261040) has the molecular formula C17H16Cl2N2O3 and a molecular weight of 367.23 g/mol. Its IUPAC name is [2-(3,5-dichloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate
PubChem CID7261040
Molecular FormulaC17H16Cl2N2O3
Molecular Weight367.23 g/mol
Exact Mass366.05
IUPAC Name[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C17H16Cl2N2O3/c1-21(2)15-5-3-4-11(6-15)17(23)24-10-16(22)20-14-8-12(18)7-13(19)9-14/h3-9H,10H2,1-2H3,(H,20,22)
InChIKeyVRUFQUMHPQOSAI-UHFFFAOYSA-N
XLogP3.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2458837
4-O-[2-(3,5-dichloroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296675
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518674
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 8532517
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518897
[2-(3,5-dichloroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 1191663
[2-(3,5-dichloroanilino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2115425
methyl 2-[[2-[3-(dimethylamino)benzoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2518559
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518580
[2-(benzylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2350078
phenacyl 3-(dimethylamino)benzoate
CID 624872
[2-oxo-2-(pentylamino)ethyl] 3-(dimethylamino)benzoate
CID 9228871

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dichloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate?
The IUPAC name of [2-(3,5-dichloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate (CID 7261040) is [2-(3,5-dichloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [2-(3,5-dichloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate?
The canonical SMILES for [2-(3,5-dichloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate is CN(C)c1cccc(C(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)c1.
What is the InChIKey of [2-(3,5-dichloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate?
The InChIKey is VRUFQUMHPQOSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O3/c1-21(2)15-5-3-4-11(6-15)17(23)24-10-16(22)20-14-8-12(18)7-13(19)9-14/h3-9H,10H2,1-2H3,(H,20,22).
What are the key properties of [2-(3,5-dichloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate?
[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate has a molecular weight of 367.23 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dichloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate is sourced from PubChem (CID 7261040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).