[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(carbamoylamino)benzoate

C19H21N3O4 — CID 8803868

IUPAC[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(carbamoylamino)benzoate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)c1cccc(NC(N)=O)c1
InChIInChI=1S/C19H21N3O4/c1-3-13-7-4-6-12(2)17(13)22-16(23)11-26-18(24)14-8-5-9-15(10-14)21-19(20)25/h4-10H,3,11H2,1-2H3,(H,22,23)(H3,20,21,25)
InChIKeyBFYBFLIDKWYBBI-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.84
Rot. Bonds6

About [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(carbamoylamino)benzoate

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(carbamoylamino)benzoate (PubChem CID 8803868) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(carbamoylamino)benzoate.

Molecular Properties

Compound Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(carbamoylamino)benzoate
PubChem CID8803868
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(carbamoylamino)benzoate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)c1cccc(NC(N)=O)c1
InChIInChI=1S/C19H21N3O4/c1-3-13-7-4-6-12(2)17(13)22-16(23)11-26-18(24)14-8-5-9-15(10-14)21-19(20)25/h4-10H,3,11H2,1-2H3,(H,22,23)(H3,20,21,25)
InChIKeyBFYBFLIDKWYBBI-UHFFFAOYSA-N
XLogP2.84
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520885
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 2700968
methyl 3-[[2-(2-ethyl-6-methylanilino)-2-oxoethyl]amino]benzoate
CID 109007805
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413506
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2636706
[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-ethyl-6-methylanilino)-2-oxoethyl] acetate
CID 2109366
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(diethylamino)benzoate
CID 7665500
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-aminobenzoate
CID 23943551
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021597
methyl 3-[[3-(2-ethyl-6-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108968411

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(carbamoylamino)benzoate?
The IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(carbamoylamino)benzoate (CID 8803868) is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(carbamoylamino)benzoate.
What is the SMILES notation for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(carbamoylamino)benzoate?
The canonical SMILES for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(carbamoylamino)benzoate is CCc1cccc(C)c1NC(=O)COC(=O)c1cccc(NC(N)=O)c1.
What is the InChIKey of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(carbamoylamino)benzoate?
The InChIKey is BFYBFLIDKWYBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-3-13-7-4-6-12(2)17(13)22-16(23)11-26-18(24)14-8-5-9-15(10-14)21-19(20)25/h4-10H,3,11H2,1-2H3,(H,22,23)(H3,20,21,25).
What are the key properties of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(carbamoylamino)benzoate?
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(carbamoylamino)benzoate has a molecular weight of 355.39 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(carbamoylamino)benzoate is sourced from PubChem (CID 8803868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).