[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-methylbenzoate

C21H25N3O4 — CID 9289521

IUPAC[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-methylbenzoate
SMILESCCN(CC)C(=O)c1cccc(NC(=O)COC(=O)c2ccc(C)c(N)c2)c1
InChIInChI=1S/C21H25N3O4/c1-4-24(5-2)20(26)15-7-6-8-17(11-15)23-19(25)13-28-21(27)16-10-9-14(3)18(22)12-16/h6-12H,4-5,13,22H2,1-3H3,(H,23,25)
InChIKeyNYXFPRABBVYBBZ-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.85
Rot. Bonds7

About [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-methylbenzoate

[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-methylbenzoate (PubChem CID 9289521) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-methylbenzoate.

Molecular Properties

Compound Name[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-methylbenzoate
PubChem CID9289521
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-methylbenzoate
SMILESCCN(CC)C(=O)c1cccc(NC(=O)COC(=O)c2ccc(C)c(N)c2)c1
InChIInChI=1S/C21H25N3O4/c1-4-24(5-2)20(26)15-7-6-8-17(11-15)23-19(25)13-28-21(27)16-10-9-14(3)18(22)12-16/h6-12H,4-5,13,22H2,1-3H3,(H,23,25)
InChIKeyNYXFPRABBVYBBZ-UHFFFAOYSA-N
XLogP2.85
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 9290674
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 9009066
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 27804161
4-O-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 9015295
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-methoxyacetate
CID 9230199
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 55398511
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 9007671
3-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N,N-diethylbenzamide
CID 31288850
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582184
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9079069
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 8568240
3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N,N-diethylbenzamide
CID 17194482

Frequently Asked Questions

What is the IUPAC name of [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-methylbenzoate?
The IUPAC name of [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-methylbenzoate (CID 9289521) is [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-methylbenzoate.
What is the SMILES notation for [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-methylbenzoate?
The canonical SMILES for [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-methylbenzoate is CCN(CC)C(=O)c1cccc(NC(=O)COC(=O)c2ccc(C)c(N)c2)c1.
What is the InChIKey of [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-methylbenzoate?
The InChIKey is NYXFPRABBVYBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-4-24(5-2)20(26)15-7-6-8-17(11-15)23-19(25)13-28-21(27)16-10-9-14(3)18(22)12-16/h6-12H,4-5,13,22H2,1-3H3,(H,23,25).
What are the key properties of [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-methylbenzoate?
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-methylbenzoate has a molecular weight of 383.45 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-methylbenzoate is sourced from PubChem (CID 9289521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).