[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate

C22H25NO5 — CID 7796041

IUPAC[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(C)cc2C)cc1
InChIInChI=1S/C22H25NO5/c1-4-5-12-27-21(25)17-7-9-18(10-8-17)23-20(24)14-28-22(26)19-11-6-15(2)13-16(19)3/h6-11,13H,4-5,12,14H2,1-3H3,(H,23,24)
InChIKeyVHEJKUHJWVNAIO-UHFFFAOYSA-N
MW383.44 g/mol
LogP4.06
Rot. Bonds8

About [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate

[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate (PubChem CID 7796041) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate
PubChem CID7796041
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(C)cc2C)cc1
InChIInChI=1S/C22H25NO5/c1-4-5-12-27-21(25)17-7-9-18(10-8-17)23-20(24)14-28-22(26)19-11-6-15(2)13-16(19)3/h6-11,13H,4-5,12,14H2,1-3H3,(H,23,24)
InChIKeyVHEJKUHJWVNAIO-UHFFFAOYSA-N
XLogP4.06
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-butoxycarbonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7233814
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510814
[2-(4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7373332
butyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate
CID 19175460
butyl 4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]benzoate
CID 108807478
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 38908720
hexyl 4-[4-(2,4-dimethylphenoxy)butanoylamino]benzoate
CID 19177713
propyl 4-[[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate
CID 17259988
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796100
pentyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzoate
CID 19169104
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2498078

Frequently Asked Questions

What is the IUPAC name of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate?
The IUPAC name of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate (CID 7796041) is [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate.
What is the SMILES notation for [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate?
The canonical SMILES for [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate is CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(C)cc2C)cc1.
What is the InChIKey of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate?
The InChIKey is VHEJKUHJWVNAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-4-5-12-27-21(25)17-7-9-18(10-8-17)23-20(24)14-28-22(26)19-11-6-15(2)13-16(19)3/h6-11,13H,4-5,12,14H2,1-3H3,(H,23,24).
What are the key properties of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate?
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate has a molecular weight of 383.44 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate is sourced from PubChem (CID 7796041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).