[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methylpentanoate

C17H25NO5 — CID 46624841

IUPAC[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methylpentanoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)CCC(C)C)cc1OC
InChIInChI=1S/C17H25NO5/c1-11(2)6-9-16(19)23-12(3)17(20)18-13-7-8-14(21-4)15(10-13)22-5/h7-8,10-12H,6,9H2,1-5H3,(H,18,20)
InChIKeyVUWRIQYFFMRRCX-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.01
Rot. Bonds8

About [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methylpentanoate

[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methylpentanoate (PubChem CID 46624841) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methylpentanoate.

Molecular Properties

Compound Name[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methylpentanoate
PubChem CID46624841
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methylpentanoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)CCC(C)C)cc1OC
InChIInChI=1S/C17H25NO5/c1-11(2)6-9-16(19)23-12(3)17(20)18-13-7-8-14(21-4)15(10-13)22-5/h7-8,10-12H,6,9H2,1-5H3,(H,18,20)
InChIKeyVUWRIQYFFMRRCX-UHFFFAOYSA-N
XLogP3.01
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575816
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate
CID 9310675
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
CID 9384515
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7847996
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8958318
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 8736269
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848231
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848233
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383564
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55418035
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 55449344
2-bromo-N-(3,4-dimethoxyphenyl)propanamide
CID 25219542

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methylpentanoate?
The IUPAC name of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methylpentanoate (CID 46624841) is [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methylpentanoate.
What is the SMILES notation for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methylpentanoate?
The canonical SMILES for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methylpentanoate is COc1ccc(NC(=O)C(C)OC(=O)CCC(C)C)cc1OC.
What is the InChIKey of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methylpentanoate?
The InChIKey is VUWRIQYFFMRRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-11(2)6-9-16(19)23-12(3)17(20)18-13-7-8-14(21-4)15(10-13)22-5/h7-8,10-12H,6,9H2,1-5H3,(H,18,20).
What are the key properties of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methylpentanoate?
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methylpentanoate has a molecular weight of 323.39 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methylpentanoate is sourced from PubChem (CID 46624841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).