ethyl 4-[4-(3-methylbutanoylamino)anilino]-4-oxobutanoate

C17H24N2O4 — CID 17193984

IUPACethyl 4-[4-(3-methylbutanoylamino)anilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(NC(=O)CC(C)C)cc1
InChIInChI=1S/C17H24N2O4/c1-4-23-17(22)10-9-15(20)18-13-5-7-14(8-6-13)19-16(21)11-12(2)3/h5-8,12H,4,9-11H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyDFHIUKSOCSKZFQ-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.95
Rot. Bonds8

About ethyl 4-[4-(3-methylbutanoylamino)anilino]-4-oxobutanoate

ethyl 4-[4-(3-methylbutanoylamino)anilino]-4-oxobutanoate (PubChem CID 17193984) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl 4-[4-(3-methylbutanoylamino)anilino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(3-methylbutanoylamino)anilino]-4-oxobutanoate
PubChem CID17193984
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Nameethyl 4-[4-(3-methylbutanoylamino)anilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(NC(=O)CC(C)C)cc1
InChIInChI=1S/C17H24N2O4/c1-4-23-17(22)10-9-15(20)18-13-5-7-14(8-6-13)19-16(21)11-12(2)3/h5-8,12H,4,9-11H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyDFHIUKSOCSKZFQ-UHFFFAOYSA-N
XLogP2.95
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-butan-2-ylanilino)-4-oxobutanoate
CID 60637740
ethyl 4-(4-ethylanilino)-4-oxobutanoate
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ethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate
CID 9179743
ethyl (2R)-2-[4-(3-methylbutanoylamino)anilino]propanoate
CID 95628149
ethyl 4-(4-ethylsulfonylanilino)-4-oxobutanoate
CID 30179824
diethyl (3S)-3-[4-(4-methoxyanilino)-4-oxobutanoyl]-4-oxoheptanedioate
CID 124632181
ethyl 4-(3-iodo-4-methylanilino)-4-oxobutanoate
CID 9088231
N-(4-hydroxyphenyl)-3-methylbutanamide
CID 836029
3-methyl-N-[4-(methylamino)phenyl]butanamide
CID 63090374
N-[4-[3-(4-ethylphenyl)propanoylamino]phenyl]-3-methylbutanamide
CID 33025303
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103
ethyl 5-(4-ethylanilino)-5-oxopentanoate
CID 91711023

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-methylbutanoylamino)anilino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-(3-methylbutanoylamino)anilino]-4-oxobutanoate (CID 17193984) is ethyl 4-[4-(3-methylbutanoylamino)anilino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(3-methylbutanoylamino)anilino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(3-methylbutanoylamino)anilino]-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1ccc(NC(=O)CC(C)C)cc1.
What is the InChIKey of ethyl 4-[4-(3-methylbutanoylamino)anilino]-4-oxobutanoate?
The InChIKey is DFHIUKSOCSKZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-4-23-17(22)10-9-15(20)18-13-5-7-14(8-6-13)19-16(21)11-12(2)3/h5-8,12H,4,9-11H2,1-3H3,(H,18,20)(H,19,21).
What are the key properties of ethyl 4-[4-(3-methylbutanoylamino)anilino]-4-oxobutanoate?
ethyl 4-[4-(3-methylbutanoylamino)anilino]-4-oxobutanoate has a molecular weight of 320.39 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-methylbutanoylamino)anilino]-4-oxobutanoate is sourced from PubChem (CID 17193984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).