[2-(3,5-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate

C19H22N2O3 — CID 2519415

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
SMILESCc1cc(C)cc(NC(=O)COC(=O)c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C19H22N2O3/c1-13-9-14(2)11-16(10-13)20-18(22)12-24-19(23)15-5-7-17(8-6-15)21(3)4/h5-11H,12H2,1-4H3,(H,20,22)
InChIKeyDTOCKNTWZAJAGH-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.16
Rot. Bonds5

About [2-(3,5-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate

[2-(3,5-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate (PubChem CID 2519415) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
PubChem CID2519415
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
SMILESCc1cc(C)cc(NC(=O)COC(=O)c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C19H22N2O3/c1-13-9-14(2)11-16(10-13)20-18(22)12-24-19(23)15-5-7-17(8-6-15)21(3)4/h5-11H,12H2,1-4H3,(H,20,22)
InChIKeyDTOCKNTWZAJAGH-UHFFFAOYSA-N
XLogP3.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(dimethylamino)benzoate
CID 8534561
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate
CID 2103505
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519085
[2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519427
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507934
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969377
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519354
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 7749602
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23742067
[2-(2-bromoanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519508
[2-(4-butylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7668528
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 3683660

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate (CID 2519415) is [2-(3,5-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate is Cc1cc(C)cc(NC(=O)COC(=O)c2ccc(N(C)C)cc2)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate?
The InChIKey is DTOCKNTWZAJAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-13-9-14(2)11-16(10-13)20-18(22)12-24-19(23)15-5-7-17(8-6-15)21(3)4/h5-11H,12H2,1-4H3,(H,20,22).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate?
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate has a molecular weight of 326.40 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate is sourced from PubChem (CID 2519415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).