ethyl 3-(N-(3-ethoxy-3-oxopropyl)anilino)-3-oxopropanoate

C16H21NO5 — CID 146459338

IUPACethyl 3-(N-(3-ethoxy-3-oxopropyl)anilino)-3-oxopropanoate
SMILESCCOC(=O)CCN(C(=O)CC(=O)OCC)c1ccccc1
InChIInChI=1S/C16H21NO5/c1-3-21-15(19)10-11-17(13-8-6-5-7-9-13)14(18)12-16(20)22-4-2/h5-9H,3-4,10-12H2,1-2H3
InChIKeyBDEFVEIJEAGMJP-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.93
Rot. Bonds8

About ethyl 3-(N-(3-ethoxy-3-oxopropyl)anilino)-3-oxopropanoate

ethyl 3-(N-(3-ethoxy-3-oxopropyl)anilino)-3-oxopropanoate (PubChem CID 146459338) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 3-(N-(3-ethoxy-3-oxopropyl)anilino)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(N-(3-ethoxy-3-oxopropyl)anilino)-3-oxopropanoate
PubChem CID146459338
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Nameethyl 3-(N-(3-ethoxy-3-oxopropyl)anilino)-3-oxopropanoate
SMILESCCOC(=O)CCN(C(=O)CC(=O)OCC)c1ccccc1
InChIInChI=1S/C16H21NO5/c1-3-21-15(19)10-11-17(13-8-6-5-7-9-13)14(18)12-16(20)22-4-2/h5-9H,3-4,10-12H2,1-2H3
InChIKeyBDEFVEIJEAGMJP-UHFFFAOYSA-N
XLogP1.93
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.93
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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Related Compounds

ethyl 3-(N-[3-amino-4-(methylamino)benzoyl]anilino)propanoate
CID 18412328
ethyl 3-(N-pyridin-2-yloxycarbonylanilino)propanoate;hydrochloride
CID 70094347
methyl 4-[N-[2-(N-(4-methoxy-4-oxobutanoyl)anilino)ethyl]anilino]-4-oxobutanoate
CID 2858219
ethyl 3-[acetyl(benzyl)amino]propanoate
CID 14922098
N,N'-diethyl-N,N'-diphenylpropanediamide
CID 14847934
ethyl 3-[N-[2-(2-methoxyethoxy)ethyl]anilino]-3-sulfanylidenepropanoate
CID 10496293
ethyl 3-[3-(N-methylanilino)propylamino]propanoate
CID 43242647
CID 6332799
CID 6332799
3-[N-(diethylcarbamoyl)anilino]propanoic acid
CID 61186963
ethyl 3-(N-benzoyl-3,4-dichloroanilino)propanoate
CID 90470373
3-(N-octanoylanilino)propanoic acid
CID 60831115
pentyl 5-(N-butylanilino)-5-oxopentanoate
CID 91707169

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(N-(3-ethoxy-3-oxopropyl)anilino)-3-oxopropanoate?
The IUPAC name of ethyl 3-(N-(3-ethoxy-3-oxopropyl)anilino)-3-oxopropanoate (CID 146459338) is ethyl 3-(N-(3-ethoxy-3-oxopropyl)anilino)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(N-(3-ethoxy-3-oxopropyl)anilino)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(N-(3-ethoxy-3-oxopropyl)anilino)-3-oxopropanoate is CCOC(=O)CCN(C(=O)CC(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl 3-(N-(3-ethoxy-3-oxopropyl)anilino)-3-oxopropanoate?
The InChIKey is BDEFVEIJEAGMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-3-21-15(19)10-11-17(13-8-6-5-7-9-13)14(18)12-16(20)22-4-2/h5-9H,3-4,10-12H2,1-2H3.
What are the key properties of ethyl 3-(N-(3-ethoxy-3-oxopropyl)anilino)-3-oxopropanoate?
ethyl 3-(N-(3-ethoxy-3-oxopropyl)anilino)-3-oxopropanoate has a molecular weight of 307.35 g/mol, XLogP of 1.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(N-(3-ethoxy-3-oxopropyl)anilino)-3-oxopropanoate is sourced from PubChem (CID 146459338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).