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

C17H24N2O4 — CID 17196916

IUPACethyl 4-[3-(butylcarbamoyl)anilino]-4-oxobutanoate
SMILESCCCCNC(=O)c1cccc(NC(=O)CCC(=O)OCC)c1
InChIInChI=1S/C17H24N2O4/c1-3-5-11-18-17(22)13-7-6-8-14(12-13)19-15(20)9-10-16(21)23-4-2/h6-8,12H,3-5,9-11H2,1-2H3,(H,18,22)(H,19,20)
InChIKeyUAQLBQDEJGPAHN-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.50
Rot. Bonds9

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

ethyl 4-[3-(butylcarbamoyl)anilino]-4-oxobutanoate (PubChem CID 17196916) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl 4-[3-(butylcarbamoyl)anilino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-(butylcarbamoyl)anilino]-4-oxobutanoate
PubChem CID17196916
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Nameethyl 4-[3-(butylcarbamoyl)anilino]-4-oxobutanoate
SMILESCCCCNC(=O)c1cccc(NC(=O)CCC(=O)OCC)c1
InChIInChI=1S/C17H24N2O4/c1-3-5-11-18-17(22)13-7-6-8-14(12-13)19-15(20)9-10-16(21)23-4-2/h6-8,12H,3-5,9-11H2,1-2H3,(H,18,22)(H,19,20)
InChIKeyUAQLBQDEJGPAHN-UHFFFAOYSA-N
XLogP2.50
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-3-(heptanoylamino)benzamide
CID 54789148
N-butyl-3-[[2-(ethylamino)acetyl]amino]benzamide
CID 54820705
ethyl N-[3-(pentylcarbamoyl)phenyl]carbamate
CID 17407696
N-butyl-3-[[2-oxo-2-[3-(propylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54833572
3-[3-(4-aminophenyl)propanoylamino]-N-butylbenzamide
CID 54795409
3-[3-(3-aminophenyl)propanoylamino]-N-butylbenzamide
CID 54795602
3-(hexanoylamino)-N-(2-methoxyethyl)benzamide
CID 17219031
N-butyl-3-[[2-[4-(butylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54831919
N-butyl-3-[[2-(heptylamino)acetyl]amino]benzamide
CID 54814616
N-butyl-3-[[2-(3-methylanilino)acetyl]amino]benzamide
CID 54810805
3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide
CID 54839900
N-butyl-3-[[2-oxo-2-[3-(propan-2-ylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54833779

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(butylcarbamoyl)anilino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[3-(butylcarbamoyl)anilino]-4-oxobutanoate (CID 17196916) is ethyl 4-[3-(butylcarbamoyl)anilino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[3-(butylcarbamoyl)anilino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[3-(butylcarbamoyl)anilino]-4-oxobutanoate is CCCCNC(=O)c1cccc(NC(=O)CCC(=O)OCC)c1.
What is the InChIKey of ethyl 4-[3-(butylcarbamoyl)anilino]-4-oxobutanoate?
The InChIKey is UAQLBQDEJGPAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-3-5-11-18-17(22)13-7-6-8-14(12-13)19-15(20)9-10-16(21)23-4-2/h6-8,12H,3-5,9-11H2,1-2H3,(H,18,22)(H,19,20).
What are the key properties of ethyl 4-[3-(butylcarbamoyl)anilino]-4-oxobutanoate?
ethyl 4-[3-(butylcarbamoyl)anilino]-4-oxobutanoate has a molecular weight of 320.39 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(butylcarbamoyl)anilino]-4-oxobutanoate is sourced from PubChem (CID 17196916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).