ethyl 4-(4-butan-2-ylanilino)-4-oxobutanoate

C16H23NO3 — CID 60637740

IUPACethyl 4-(4-butan-2-ylanilino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(C(C)CC)cc1
InChIInChI=1S/C16H23NO3/c1-4-12(3)13-6-8-14(9-7-13)17-15(18)10-11-16(19)20-5-2/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeySRQJOFXZPNFQEM-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.48
Rot. Bonds7

About ethyl 4-(4-butan-2-ylanilino)-4-oxobutanoate

ethyl 4-(4-butan-2-ylanilino)-4-oxobutanoate (PubChem CID 60637740) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is ethyl 4-(4-butan-2-ylanilino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-butan-2-ylanilino)-4-oxobutanoate
PubChem CID60637740
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nameethyl 4-(4-butan-2-ylanilino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(C(C)CC)cc1
InChIInChI=1S/C16H23NO3/c1-4-12(3)13-6-8-14(9-7-13)17-15(18)10-11-16(19)20-5-2/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeySRQJOFXZPNFQEM-UHFFFAOYSA-N
XLogP3.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[4-(3-methylbutanoylamino)anilino]-4-oxobutanoate
CID 17193984
ethyl N-[4-[(2S)-butan-2-yl]phenyl]carbamate
CID 40507045
ethyl 4-(4-ethylanilino)-4-oxobutanoate
CID 60636835
2-amino-N-(4-butan-2-ylphenyl)acetamide
CID 43218233
ethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate
CID 9179743
N-(4-butan-2-ylphenyl)tetradecanamide
CID 4191696
N-[4-[(2R)-butan-2-yl]phenyl]-2-chloroacetamide
CID 2384376
ethyl 4-(4-ethylsulfonylanilino)-4-oxobutanoate
CID 30179824
ethyl 1-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931490
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7800136
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734152
4-amino-N-(4-butan-2-ylphenyl)-3-methoxybutanamide
CID 103154546

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-butan-2-ylanilino)-4-oxobutanoate?
The IUPAC name of ethyl 4-(4-butan-2-ylanilino)-4-oxobutanoate (CID 60637740) is ethyl 4-(4-butan-2-ylanilino)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-butan-2-ylanilino)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(4-butan-2-ylanilino)-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1ccc(C(C)CC)cc1.
What is the InChIKey of ethyl 4-(4-butan-2-ylanilino)-4-oxobutanoate?
The InChIKey is SRQJOFXZPNFQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-12(3)13-6-8-14(9-7-13)17-15(18)10-11-16(19)20-5-2/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,18).
What are the key properties of ethyl 4-(4-butan-2-ylanilino)-4-oxobutanoate?
ethyl 4-(4-butan-2-ylanilino)-4-oxobutanoate has a molecular weight of 277.36 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-butan-2-ylanilino)-4-oxobutanoate is sourced from PubChem (CID 60637740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).