ethyl 4-(5-butoxy-2-methylanilino)-3-oxobutanoate

C17H25NO4 — CID 176638090

IUPACethyl 4-(5-butoxy-2-methylanilino)-3-oxobutanoate
SMILESCCCCOc1ccc(C)c(NCC(=O)CC(=O)OCC)c1
InChIInChI=1S/C17H25NO4/c1-4-6-9-22-15-8-7-13(3)16(11-15)18-12-14(19)10-17(20)21-5-2/h7-8,11,18H,4-6,9-10,12H2,1-3H3
InChIKeyBEZUNGXONCRZHC-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.11
Rot. Bonds10

About ethyl 4-(5-butoxy-2-methylanilino)-3-oxobutanoate

ethyl 4-(5-butoxy-2-methylanilino)-3-oxobutanoate (PubChem CID 176638090) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is ethyl 4-(5-butoxy-2-methylanilino)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(5-butoxy-2-methylanilino)-3-oxobutanoate
PubChem CID176638090
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nameethyl 4-(5-butoxy-2-methylanilino)-3-oxobutanoate
SMILESCCCCOc1ccc(C)c(NCC(=O)CC(=O)OCC)c1
InChIInChI=1S/C17H25NO4/c1-4-6-9-22-15-8-7-13(3)16(11-15)18-12-14(19)10-17(20)21-5-2/h7-8,11,18H,4-6,9-10,12H2,1-3H3
InChIKeyBEZUNGXONCRZHC-UHFFFAOYSA-N
XLogP3.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(5-bromo-2-methylanilino)acetate
CID 43806067
ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate
CID 21470678
N-carbamoyl-2-(5-methoxy-2-methylanilino)acetamide
CID 113256460
ethyl 4-(4-bromo-3-methylphenoxy)-3-oxobutanoate
CID 83140810
ethyl 2-(2,4,5-trimethylanilino)acetate
CID 115257207
2-(5-methoxy-2-methylanilino)acetic acid
CID 130496332
5-butoxy-2-methylphenol
CID 59445644
butyl 2-(5-bromo-4-fluoro-2-methylanilino)acetate
CID 107591851
ethyl 2-[2-(3-methylphenoxy)ethylcarbamoylamino]acetate
CID 47110276
ethyl 2-[(4-pentoxybenzoyl)amino]acetate
CID 4935106
ethyl (3Z)-3-ethoxy-3-[(2-nitro-5-pentoxyphenyl)hydrazinylidene]propanoate
CID 134106607
ethyl 3-oxo-3-(4-propoxyphenyl)propanoate
CID 10682113

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-butoxy-2-methylanilino)-3-oxobutanoate?
The IUPAC name of ethyl 4-(5-butoxy-2-methylanilino)-3-oxobutanoate (CID 176638090) is ethyl 4-(5-butoxy-2-methylanilino)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(5-butoxy-2-methylanilino)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(5-butoxy-2-methylanilino)-3-oxobutanoate is CCCCOc1ccc(C)c(NCC(=O)CC(=O)OCC)c1.
What is the InChIKey of ethyl 4-(5-butoxy-2-methylanilino)-3-oxobutanoate?
The InChIKey is BEZUNGXONCRZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-4-6-9-22-15-8-7-13(3)16(11-15)18-12-14(19)10-17(20)21-5-2/h7-8,11,18H,4-6,9-10,12H2,1-3H3.
What are the key properties of ethyl 4-(5-butoxy-2-methylanilino)-3-oxobutanoate?
ethyl 4-(5-butoxy-2-methylanilino)-3-oxobutanoate has a molecular weight of 307.39 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-butoxy-2-methylanilino)-3-oxobutanoate is sourced from PubChem (CID 176638090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).