methyl 3-[4-(3-methylbutoxy)anilino]-3-oxopropanoate

C15H21NO4 — CID 28638022

IUPACmethyl 3-[4-(3-methylbutoxy)anilino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1ccc(OCCC(C)C)cc1
InChIInChI=1S/C15H21NO4/c1-11(2)8-9-20-13-6-4-12(5-7-13)16-14(17)10-15(18)19-3/h4-7,11H,8-10H2,1-3H3,(H,16,17)
InChIKeyVKNGDBJMJCVHGD-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.61
Rot. Bonds7

About methyl 3-[4-(3-methylbutoxy)anilino]-3-oxopropanoate

methyl 3-[4-(3-methylbutoxy)anilino]-3-oxopropanoate (PubChem CID 28638022) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 3-[4-(3-methylbutoxy)anilino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(3-methylbutoxy)anilino]-3-oxopropanoate
PubChem CID28638022
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 3-[4-(3-methylbutoxy)anilino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1ccc(OCCC(C)C)cc1
InChIInChI=1S/C15H21NO4/c1-11(2)8-9-20-13-6-4-12(5-7-13)16-14(17)10-15(18)19-3/h4-7,11H,8-10H2,1-3H3,(H,16,17)
InChIKeyVKNGDBJMJCVHGD-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

methyl 3-[4-(2-methoxyethoxy)anilino]-3-oxopropanoate
CID 28638031
2-(4-methoxyphenoxy)-N-[4-(3-methylbutoxy)phenyl]acetamide
CID 4949852
2-methoxyethyl 4-[4-(3-methylbutoxy)anilino]-4-oxobutanoate
CID 17339142
2-bromo-N-[4-[4-(3-methylbutoxy)anilino]phenyl]acetamide
CID 24832146
2-(3,5-dimethylanilino)-N-[4-(3-methylbutoxy)phenyl]acetamide
CID 54813449
N-[4-(3-methylbutoxy)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 4949733
N-[4-(3-methylbutoxy)phenyl]-2-(4-propoxyanilino)acetamide
CID 54820417
2-(4-aminophenyl)-N-[4-(3-methylbutoxy)phenyl]acetamide
CID 54795816
2-(4-butoxyanilino)-N-[4-(3-methylbutoxy)phenyl]acetamide
CID 54820391
2-methyl-N-[4-[[2-[4-(3-methylbutoxy)anilino]-2-oxoethyl]amino]phenyl]propanamide
CID 54830470
2-(2,6-dimethylphenoxy)-N-[4-(3-methylbutoxy)phenyl]acetamide
CID 4949731
2-(3-chloro-4-methoxyanilino)-N-[4-(3-methylbutoxy)phenyl]acetamide
CID 54819290

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3-methylbutoxy)anilino]-3-oxopropanoate?
The IUPAC name of methyl 3-[4-(3-methylbutoxy)anilino]-3-oxopropanoate (CID 28638022) is methyl 3-[4-(3-methylbutoxy)anilino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[4-(3-methylbutoxy)anilino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[4-(3-methylbutoxy)anilino]-3-oxopropanoate is COC(=O)CC(=O)Nc1ccc(OCCC(C)C)cc1.
What is the InChIKey of methyl 3-[4-(3-methylbutoxy)anilino]-3-oxopropanoate?
The InChIKey is VKNGDBJMJCVHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-11(2)8-9-20-13-6-4-12(5-7-13)16-14(17)10-15(18)19-3/h4-7,11H,8-10H2,1-3H3,(H,16,17).
What are the key properties of methyl 3-[4-(3-methylbutoxy)anilino]-3-oxopropanoate?
methyl 3-[4-(3-methylbutoxy)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 methyl 3-[4-(3-methylbutoxy)anilino]-3-oxopropanoate is sourced from PubChem (CID 28638022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).