tert-butyl 2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoate

C23H27NO4 — CID 505541

IUPACtert-butyl 2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(CCCc1ccccc1)c1ccccc1
InChIInChI=1S/C23H27NO4/c1-23(2,3)28-22(27)20(25)17-21(26)24(19-14-8-5-9-15-19)16-10-13-18-11-6-4-7-12-18/h4-9,11-12,14-15H,10,13,16-17H2,1-3H3
InChIKeyHYHINJDDWQHRGA-UHFFFAOYSA-N
MW381.47 g/mol
LogP3.95
Rot. Bonds8

About tert-butyl 2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoate

tert-butyl 2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoate (PubChem CID 505541) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is tert-butyl 2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoate.

Molecular Properties

Compound Nametert-butyl 2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoate
PubChem CID505541
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Nametert-butyl 2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(CCCc1ccccc1)c1ccccc1
InChIInChI=1S/C23H27NO4/c1-23(2,3)28-22(27)20(25)17-21(26)24(19-14-8-5-9-15-19)16-10-13-18-11-6-4-7-12-18/h4-9,11-12,14-15H,10,13,16-17H2,1-3H3
InChIKeyHYHINJDDWQHRGA-UHFFFAOYSA-N
XLogP3.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoate?
The IUPAC name of tert-butyl 2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoate (CID 505541) is tert-butyl 2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoate.
What is the SMILES notation for tert-butyl 2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoate?
The canonical SMILES for tert-butyl 2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoate is CC(C)(C)OC(=O)C(=O)CC(=O)N(CCCc1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoate?
The InChIKey is HYHINJDDWQHRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-23(2,3)28-22(27)20(25)17-21(26)24(19-14-8-5-9-15-19)16-10-13-18-11-6-4-7-12-18/h4-9,11-12,14-15H,10,13,16-17H2,1-3H3.
What are the key properties of tert-butyl 2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoate?
tert-butyl 2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoate has a molecular weight of 381.47 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoate is sourced from PubChem (CID 505541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).