[2-(2,6-dimethylanilino)-2-oxoethyl] 3-aminobenzoate

C17H18N2O3 — CID 23943551

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] 3-aminobenzoate
SMILESCc1cccc(C)c1NC(=O)COC(=O)c1cccc(N)c1
InChIInChI=1S/C17H18N2O3/c1-11-5-3-6-12(2)16(11)19-15(20)10-22-17(21)13-7-4-8-14(18)9-13/h3-9H,10,18H2,1-2H3,(H,19,20)
InChIKeyIYNGEDATIYVPSK-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.68
Rot. Bonds4

About [2-(2,6-dimethylanilino)-2-oxoethyl] 3-aminobenzoate

[2-(2,6-dimethylanilino)-2-oxoethyl] 3-aminobenzoate (PubChem CID 23943551) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] 3-aminobenzoate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] 3-aminobenzoate
PubChem CID23943551
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] 3-aminobenzoate
SMILESCc1cccc(C)c1NC(=O)COC(=O)c1cccc(N)c1
InChIInChI=1S/C17H18N2O3/c1-11-5-3-6-12(2)16(11)19-15(20)10-22-17(21)13-7-4-8-14(18)9-13/h3-9H,10,18H2,1-2H3,(H,19,20)
InChIKeyIYNGEDATIYVPSK-UHFFFAOYSA-N
XLogP2.68
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386525
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate
CID 32959819
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821139
[2-(2,6-dimethylanilino)-2-oxoethyl] furan-3-carboxylate
CID 26984386
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519354
[2-(2-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628242
[2-(2,6-dimethylanilino)-2-oxoethyl] acetate
CID 716418
[2-(2,6-dimethylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2606025
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(carbamoylamino)benzoate
CID 8803868
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502022
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzoate
CID 2105140
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-aminobenzoate
CID 21232723

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 3-aminobenzoate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 3-aminobenzoate (CID 23943551) is [2-(2,6-dimethylanilino)-2-oxoethyl] 3-aminobenzoate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] 3-aminobenzoate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] 3-aminobenzoate is Cc1cccc(C)c1NC(=O)COC(=O)c1cccc(N)c1.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] 3-aminobenzoate?
The InChIKey is IYNGEDATIYVPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-11-5-3-6-12(2)16(11)19-15(20)10-22-17(21)13-7-4-8-14(18)9-13/h3-9H,10,18H2,1-2H3,(H,19,20).
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] 3-aminobenzoate?
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-aminobenzoate has a molecular weight of 298.34 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] 3-aminobenzoate is sourced from PubChem (CID 23943551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).