[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate

C23H29NO5 — CID 55419385

IUPAC[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate
SMILESCCCCOc1ccc(C(=O)OC(C)C(=O)Nc2c(C)cccc2C)cc1OC
InChIInChI=1S/C23H29NO5/c1-6-7-13-28-19-12-11-18(14-20(19)27-5)23(26)29-17(4)22(25)24-21-15(2)9-8-10-16(21)3/h8-12,14,17H,6-7,13H2,1-5H3,(H,24,25)
InChIKeyJFUBFIIBDGNIDE-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.67
Rot. Bonds9

About [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate

[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate (PubChem CID 55419385) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate.

Molecular Properties

Compound Name[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate
PubChem CID55419385
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate
SMILESCCCCOc1ccc(C(=O)OC(C)C(=O)Nc2c(C)cccc2C)cc1OC
InChIInChI=1S/C23H29NO5/c1-6-7-13-28-19-12-11-18(14-20(19)27-5)23(26)29-17(4)22(25)24-21-15(2)9-8-10-16(21)3/h8-12,14,17H,6-7,13H2,1-5H3,(H,24,25)
InChIKeyJFUBFIIBDGNIDE-UHFFFAOYSA-N
XLogP4.67
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-chloroanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate
CID 46617333
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194642
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 8853707
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 8576307
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7811489
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 41113774
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 7904130
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methoxy-4-propoxybenzoate
CID 7278196
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 46619586
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-methoxy-4-propoxybenzoate
CID 7278224
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 2500969
[(2R)-1-amino-1-oxopropan-2-yl] 3-methoxy-4-propoxybenzoate
CID 2600269

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate?
The IUPAC name of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate (CID 55419385) is [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate.
What is the SMILES notation for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate?
The canonical SMILES for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate is CCCCOc1ccc(C(=O)OC(C)C(=O)Nc2c(C)cccc2C)cc1OC.
What is the InChIKey of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate?
The InChIKey is JFUBFIIBDGNIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-6-7-13-28-19-12-11-18(14-20(19)27-5)23(26)29-17(4)22(25)24-21-15(2)9-8-10-16(21)3/h8-12,14,17H,6-7,13H2,1-5H3,(H,24,25).
What are the key properties of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate?
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate has a molecular weight of 399.49 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate is sourced from PubChem (CID 55419385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).