[2-(3-acetylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate

C21H23NO5 — CID 2680545

IUPAC[2-(3-acetylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)c2ccc(OCC(C)C)cc2)c1
InChIInChI=1S/C21H23NO5/c1-14(2)12-26-19-9-7-16(8-10-19)21(25)27-13-20(24)22-18-6-4-5-17(11-18)15(3)23/h4-11,14H,12-13H2,1-3H3,(H,22,24)
InChIKeyJFTDCTHQYNAZJB-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.72
Rot. Bonds8

About [2-(3-acetylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate

[2-(3-acetylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate (PubChem CID 2680545) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
PubChem CID2680545
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)c2ccc(OCC(C)C)cc2)c1
InChIInChI=1S/C21H23NO5/c1-14(2)12-26-19-9-7-16(8-10-19)21(25)27-13-20(24)22-18-6-4-5-17(11-18)15(3)23/h4-11,14H,12-13H2,1-3H3,(H,22,24)
InChIKeyJFTDCTHQYNAZJB-UHFFFAOYSA-N
XLogP3.72
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7210874
[2-(3-acetylanilino)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 7239796
[2-(3-acetylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582150
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7210798
[2-(3-acetylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538231
[2-(3-acetylanilino)-2-oxoethyl] 4-formylbenzoate
CID 2504471
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7194340
[2-(3-acetylanilino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561869
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(2-methylpropoxy)benzoate
CID 2680608
(2-anilino-2-oxoethyl) 3-acetylbenzoate
CID 46860675
[2-(3-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2416445
[2-(4-acetamidoanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582447

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate (CID 2680545) is [2-(3-acetylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate is CC(=O)c1cccc(NC(=O)COC(=O)c2ccc(OCC(C)C)cc2)c1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate?
The InChIKey is JFTDCTHQYNAZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-14(2)12-26-19-9-7-16(8-10-19)21(25)27-13-20(24)22-18-6-4-5-17(11-18)15(3)23/h4-11,14H,12-13H2,1-3H3,(H,22,24).
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate?
[2-(3-acetylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate has a molecular weight of 369.42 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 2680545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).