2-methoxyethyl 4-[4-(3-methylbutoxy)anilino]-4-oxobutanoate

C18H27NO5 — CID 17339142

IUPAC2-methoxyethyl 4-[4-(3-methylbutoxy)anilino]-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)Nc1ccc(OCCC(C)C)cc1
InChIInChI=1S/C18H27NO5/c1-14(2)10-11-23-16-6-4-15(5-7-16)19-17(20)8-9-18(21)24-13-12-22-3/h4-7,14H,8-13H2,1-3H3,(H,19,20)
InChIKeyHWKHPBFAFUISLF-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.02
Rot. Bonds11

About 2-methoxyethyl 4-[4-(3-methylbutoxy)anilino]-4-oxobutanoate

2-methoxyethyl 4-[4-(3-methylbutoxy)anilino]-4-oxobutanoate (PubChem CID 17339142) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-methoxyethyl 4-[4-(3-methylbutoxy)anilino]-4-oxobutanoate.

Molecular Properties

Compound Name2-methoxyethyl 4-[4-(3-methylbutoxy)anilino]-4-oxobutanoate
PubChem CID17339142
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name2-methoxyethyl 4-[4-(3-methylbutoxy)anilino]-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)Nc1ccc(OCCC(C)C)cc1
InChIInChI=1S/C18H27NO5/c1-14(2)10-11-23-16-6-4-15(5-7-16)19-17(20)8-9-18(21)24-13-12-22-3/h4-7,14H,8-13H2,1-3H3,(H,19,20)
InChIKeyHWKHPBFAFUISLF-UHFFFAOYSA-N
XLogP3.02
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 4-[4-(2-methylpropoxy)anilino]-4-oxobutanoate
CID 17339139
methyl 3-[4-(3-methylbutoxy)anilino]-3-oxopropanoate
CID 28638022
propyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4950056
2-methoxyethyl 4-(4-methylanilino)-4-oxobutanoate
CID 17339062
N-[4-[[[4-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]butanamide
CID 4948474
2-(4-methoxyphenoxy)-N-[4-(3-methylbutoxy)phenyl]acetamide
CID 4949852
N-[4-(2-methoxyethoxy)phenyl]-3-propan-2-yloxypropanamide
CID 86981512
2-(4-aminophenyl)-N-[4-(3-methylbutoxy)phenyl]acetamide
CID 54795816
N-[4-[2-(dimethylamino)ethoxy]phenyl]-4-methylpentanamide
CID 87006868
2-bromo-N-[4-[4-(3-methylbutoxy)anilino]phenyl]acetamide
CID 24832146
2-methoxyethyl 4-oxo-4-[4-(oxolan-2-ylmethoxy)anilino]butanoate
CID 17339145
N-[4-(3-methylbutoxy)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 4949733

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[4-(3-methylbutoxy)anilino]-4-oxobutanoate?
The IUPAC name of 2-methoxyethyl 4-[4-(3-methylbutoxy)anilino]-4-oxobutanoate (CID 17339142) is 2-methoxyethyl 4-[4-(3-methylbutoxy)anilino]-4-oxobutanoate.
What is the SMILES notation for 2-methoxyethyl 4-[4-(3-methylbutoxy)anilino]-4-oxobutanoate?
The canonical SMILES for 2-methoxyethyl 4-[4-(3-methylbutoxy)anilino]-4-oxobutanoate is COCCOC(=O)CCC(=O)Nc1ccc(OCCC(C)C)cc1.
What is the InChIKey of 2-methoxyethyl 4-[4-(3-methylbutoxy)anilino]-4-oxobutanoate?
The InChIKey is HWKHPBFAFUISLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5/c1-14(2)10-11-23-16-6-4-15(5-7-16)19-17(20)8-9-18(21)24-13-12-22-3/h4-7,14H,8-13H2,1-3H3,(H,19,20).
What are the key properties of 2-methoxyethyl 4-[4-(3-methylbutoxy)anilino]-4-oxobutanoate?
2-methoxyethyl 4-[4-(3-methylbutoxy)anilino]-4-oxobutanoate has a molecular weight of 337.42 g/mol, XLogP of 3.02, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[4-(3-methylbutoxy)anilino]-4-oxobutanoate is sourced from PubChem (CID 17339142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).