diethyl 2-[2-(N-butylanilino)-2-oxoethyl]propanedioate

C19H27NO5 — CID 135072362

IUPACdiethyl 2-[2-(N-butylanilino)-2-oxoethyl]propanedioate
SMILESCCCCN(C(=O)CC(C(=O)OCC)C(=O)OCC)c1ccccc1
InChIInChI=1S/C19H27NO5/c1-4-7-13-20(15-11-9-8-10-12-15)17(21)14-16(18(22)24-5-2)19(23)25-6-3/h8-12,16H,4-7,13-14H2,1-3H3
InChIKeyQXQQWTFYLIVMPY-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.95
Rot. Bonds10

About diethyl 2-[2-(N-butylanilino)-2-oxoethyl]propanedioate

diethyl 2-[2-(N-butylanilino)-2-oxoethyl]propanedioate (PubChem CID 135072362) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is diethyl 2-[2-(N-butylanilino)-2-oxoethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(N-butylanilino)-2-oxoethyl]propanedioate
PubChem CID135072362
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Namediethyl 2-[2-(N-butylanilino)-2-oxoethyl]propanedioate
SMILESCCCCN(C(=O)CC(C(=O)OCC)C(=O)OCC)c1ccccc1
InChIInChI=1S/C19H27NO5/c1-4-7-13-20(15-11-9-8-10-12-15)17(21)14-16(18(22)24-5-2)19(23)25-6-3/h8-12,16H,4-7,13-14H2,1-3H3
InChIKeyQXQQWTFYLIVMPY-UHFFFAOYSA-N
XLogP2.95
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(N-butylanilino)-2-oxoethyl]propanedioate?
The IUPAC name of diethyl 2-[2-(N-butylanilino)-2-oxoethyl]propanedioate (CID 135072362) is diethyl 2-[2-(N-butylanilino)-2-oxoethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(N-butylanilino)-2-oxoethyl]propanedioate?
The canonical SMILES for diethyl 2-[2-(N-butylanilino)-2-oxoethyl]propanedioate is CCCCN(C(=O)CC(C(=O)OCC)C(=O)OCC)c1ccccc1.
What is the InChIKey of diethyl 2-[2-(N-butylanilino)-2-oxoethyl]propanedioate?
The InChIKey is QXQQWTFYLIVMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-4-7-13-20(15-11-9-8-10-12-15)17(21)14-16(18(22)24-5-2)19(23)25-6-3/h8-12,16H,4-7,13-14H2,1-3H3.
What are the key properties of diethyl 2-[2-(N-butylanilino)-2-oxoethyl]propanedioate?
diethyl 2-[2-(N-butylanilino)-2-oxoethyl]propanedioate has a molecular weight of 349.43 g/mol, XLogP of 2.95, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(N-butylanilino)-2-oxoethyl]propanedioate is sourced from PubChem (CID 135072362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).