ethyl 3-[3-(2-methylpropoxy)anilino]-3-oxopropanoate

C15H21NO4 — CID 17097553

IUPACethyl 3-[3-(2-methylpropoxy)anilino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cccc(OCC(C)C)c1
InChIInChI=1S/C15H21NO4/c1-4-19-15(18)9-14(17)16-12-6-5-7-13(8-12)20-10-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,16,17)
InChIKeyNHDQEKRBFRIUCV-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.61
Rot. Bonds7

About ethyl 3-[3-(2-methylpropoxy)anilino]-3-oxopropanoate

ethyl 3-[3-(2-methylpropoxy)anilino]-3-oxopropanoate (PubChem CID 17097553) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl 3-[3-(2-methylpropoxy)anilino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[3-(2-methylpropoxy)anilino]-3-oxopropanoate
PubChem CID17097553
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nameethyl 3-[3-(2-methylpropoxy)anilino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cccc(OCC(C)C)c1
InChIInChI=1S/C15H21NO4/c1-4-19-15(18)9-14(17)16-12-6-5-7-13(8-12)20-10-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,16,17)
InChIKeyNHDQEKRBFRIUCV-UHFFFAOYSA-N
XLogP2.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[3-(2-methylpropoxy)phenyl]carbamate
CID 60643144
3-[3-(2-methylpropoxy)anilino]-3-oxopropanoic acid
CID 62230040
2-(3-ethoxyanilino)-N-[3-(2-methylpropoxy)phenyl]acetamide
CID 54826384
N-[3-(2-methylpropoxy)phenyl]acetamide
CID 23343374
1,3-bis[3-(2-methylpropoxy)phenyl]urea
CID 17170442
methyl 4-[3-(2-methylpropoxy)anilino]-4-oxobutanoate
CID 17079568
2-anilino-N-[3-(2-methylpropoxy)phenyl]acetamide
CID 54810289
3-amino-3-methyl-N-[3-(2-methylpropoxy)phenyl]butanamide
CID 64684468
4-amino-3-methyl-N-[3-(2-methylpropoxy)phenyl]butanamide
CID 81075304
N-[3-(2-methylpropoxy)phenyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78958455
2-(3-acetamidoanilino)-N-[3-(2-methylpropoxy)phenyl]acetamide
CID 54831499
3-[[2-[3-(2-methylpropoxy)anilino]acetyl]amino]benzamide
CID 54823168

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(2-methylpropoxy)anilino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[3-(2-methylpropoxy)anilino]-3-oxopropanoate (CID 17097553) is ethyl 3-[3-(2-methylpropoxy)anilino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[3-(2-methylpropoxy)anilino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[3-(2-methylpropoxy)anilino]-3-oxopropanoate is CCOC(=O)CC(=O)Nc1cccc(OCC(C)C)c1.
What is the InChIKey of ethyl 3-[3-(2-methylpropoxy)anilino]-3-oxopropanoate?
The InChIKey is NHDQEKRBFRIUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-19-15(18)9-14(17)16-12-6-5-7-13(8-12)20-10-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,16,17).
What are the key properties of ethyl 3-[3-(2-methylpropoxy)anilino]-3-oxopropanoate?
ethyl 3-[3-(2-methylpropoxy)anilino]-3-oxopropanoate has a molecular weight of 279.34 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(2-methylpropoxy)anilino]-3-oxopropanoate is sourced from PubChem (CID 17097553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).