methyl 2-[4-[2-(butylamino)-2-oxoethoxy]phenyl]acetate

C15H21NO4 — CID 112786526

IUPACmethyl 2-[4-[2-(butylamino)-2-oxoethoxy]phenyl]acetate
SMILESCCCCNC(=O)COc1ccc(CC(=O)OC)cc1
InChIInChI=1S/C15H21NO4/c1-3-4-9-16-14(17)11-20-13-7-5-12(6-8-13)10-15(18)19-2/h5-8H,3-4,9-11H2,1-2H3,(H,16,17)
InChIKeyQRNYUYAGIZUSAS-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.70
Rot. Bonds8

About methyl 2-[4-[2-(butylamino)-2-oxoethoxy]phenyl]acetate

methyl 2-[4-[2-(butylamino)-2-oxoethoxy]phenyl]acetate (PubChem CID 112786526) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 2-[4-[2-(butylamino)-2-oxoethoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(butylamino)-2-oxoethoxy]phenyl]acetate
PubChem CID112786526
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 2-[4-[2-(butylamino)-2-oxoethoxy]phenyl]acetate
SMILESCCCCNC(=O)COc1ccc(CC(=O)OC)cc1
InChIInChI=1S/C15H21NO4/c1-3-4-9-16-14(17)11-20-13-7-5-12(6-8-13)10-15(18)19-2/h5-8H,3-4,9-11H2,1-2H3,(H,16,17)
InChIKeyQRNYUYAGIZUSAS-UHFFFAOYSA-N
XLogP1.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-(4-propoxyphenoxy)acetamide
CID 112775304
N-butyl-2-[4-[2-(methylamino)propyl]phenoxy]acetamide
CID 115494718
4-[2-(butylamino)-2-oxoethoxy]benzoic acid
CID 22645381
2-[4-(2-aminobutyl)phenoxy]-N-butylacetamide
CID 61485616
N-butyl-2-(4-propan-2-ylphenoxy)acetamide
CID 17142930
methyl 4-[[2-[4-(aminomethyl)phenoxy]acetyl]amino]butanoate
CID 106484765
N-butyl-2-[4-(3-hydroxyiminobutyl)phenoxy]acetamide
CID 76905080
N-butyl-2-[4-[(1S)-1-hydroxyethyl]phenoxy]acetamide
CID 78931016
N-butyl-2-[4-(1-hydroxyethyl)phenoxy]acetamide
CID 54956588
N-butyl-4-[2-oxo-2-(pentylamino)ethoxy]benzamide
CID 4846679
methyl 2-[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]acetate
CID 47096345
methyl 2-(4-butylphenyl)acetate
CID 10442975

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(butylamino)-2-oxoethoxy]phenyl]acetate?
The IUPAC name of methyl 2-[4-[2-(butylamino)-2-oxoethoxy]phenyl]acetate (CID 112786526) is methyl 2-[4-[2-(butylamino)-2-oxoethoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[2-(butylamino)-2-oxoethoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[2-(butylamino)-2-oxoethoxy]phenyl]acetate is CCCCNC(=O)COc1ccc(CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[2-(butylamino)-2-oxoethoxy]phenyl]acetate?
The InChIKey is QRNYUYAGIZUSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-4-9-16-14(17)11-20-13-7-5-12(6-8-13)10-15(18)19-2/h5-8H,3-4,9-11H2,1-2H3,(H,16,17).
What are the key properties of methyl 2-[4-[2-(butylamino)-2-oxoethoxy]phenyl]acetate?
methyl 2-[4-[2-(butylamino)-2-oxoethoxy]phenyl]acetate has a molecular weight of 279.34 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(butylamino)-2-oxoethoxy]phenyl]acetate is sourced from PubChem (CID 112786526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).