[2-(4-butylanilino)-2-oxoethyl] 2,3-dimethylbenzoate

C21H25NO3 — CID 2390832

IUPAC[2-(4-butylanilino)-2-oxoethyl] 2,3-dimethylbenzoate
SMILESCCCCc1ccc(NC(=O)COC(=O)c2cccc(C)c2C)cc1
InChIInChI=1S/C21H25NO3/c1-4-5-8-17-10-12-18(13-11-17)22-20(23)14-25-21(24)19-9-6-7-15(2)16(19)3/h6-7,9-13H,4-5,8,14H2,1-3H3,(H,22,23)
InChIKeyTWALTZQJGFHTSS-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.44
Rot. Bonds7

About [2-(4-butylanilino)-2-oxoethyl] 2,3-dimethylbenzoate

[2-(4-butylanilino)-2-oxoethyl] 2,3-dimethylbenzoate (PubChem CID 2390832) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is [2-(4-butylanilino)-2-oxoethyl] 2,3-dimethylbenzoate.

Molecular Properties

Compound Name[2-(4-butylanilino)-2-oxoethyl] 2,3-dimethylbenzoate
PubChem CID2390832
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name[2-(4-butylanilino)-2-oxoethyl] 2,3-dimethylbenzoate
SMILESCCCCc1ccc(NC(=O)COC(=O)c2cccc(C)c2C)cc1
InChIInChI=1S/C21H25NO3/c1-4-5-8-17-10-12-18(13-11-17)22-20(23)14-25-21(24)19-9-6-7-15(2)16(19)3/h6-7,9-13H,4-5,8,14H2,1-3H3,(H,22,23)
InChIKeyTWALTZQJGFHTSS-UHFFFAOYSA-N
XLogP4.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-butylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 7809575
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,3-dimethylbenzoate
CID 7765240
[2-(4-butylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11924924
[2-(4-cyanoanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 2572483
[2-(4-butylanilino)-2-oxoethyl] furan-2-carboxylate
CID 2356450
[2-(4-butylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284646
[2-oxo-2-(4-propylanilino)ethyl] 2-methylsulfonylbenzoate
CID 18127500
[2-(4-butylanilino)-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834240
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7968232
2-O-[2-(4-butylanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278544
[2-(4-butylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7668528
methyl 2-[2-(4-butylanilino)-2-oxoethoxy]benzoate
CID 7764225

Frequently Asked Questions

What is the IUPAC name of [2-(4-butylanilino)-2-oxoethyl] 2,3-dimethylbenzoate?
The IUPAC name of [2-(4-butylanilino)-2-oxoethyl] 2,3-dimethylbenzoate (CID 2390832) is [2-(4-butylanilino)-2-oxoethyl] 2,3-dimethylbenzoate.
What is the SMILES notation for [2-(4-butylanilino)-2-oxoethyl] 2,3-dimethylbenzoate?
The canonical SMILES for [2-(4-butylanilino)-2-oxoethyl] 2,3-dimethylbenzoate is CCCCc1ccc(NC(=O)COC(=O)c2cccc(C)c2C)cc1.
What is the InChIKey of [2-(4-butylanilino)-2-oxoethyl] 2,3-dimethylbenzoate?
The InChIKey is TWALTZQJGFHTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-4-5-8-17-10-12-18(13-11-17)22-20(23)14-25-21(24)19-9-6-7-15(2)16(19)3/h6-7,9-13H,4-5,8,14H2,1-3H3,(H,22,23).
What are the key properties of [2-(4-butylanilino)-2-oxoethyl] 2,3-dimethylbenzoate?
[2-(4-butylanilino)-2-oxoethyl] 2,3-dimethylbenzoate has a molecular weight of 339.44 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butylanilino)-2-oxoethyl] 2,3-dimethylbenzoate is sourced from PubChem (CID 2390832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).