ethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]butanoate

C16H23NO4 — CID 60624626

IUPACethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)COc1ccc(C)c(C)c1
InChIInChI=1S/C16H23NO4/c1-4-20-16(19)6-5-9-17-15(18)11-21-14-8-7-12(2)13(3)10-14/h7-8,10H,4-6,9,11H2,1-3H3,(H,17,18)
InChIKeyQMYHOFHSFILVGB-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.14
Rot. Bonds8

About ethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]butanoate

ethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]butanoate (PubChem CID 60624626) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is ethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]butanoate
PubChem CID60624626
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nameethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)COc1ccc(C)c(C)c1
InChIInChI=1S/C16H23NO4/c1-4-20-16(19)6-5-9-17-15(18)11-21-14-8-7-12(2)13(3)10-14/h7-8,10H,4-6,9,11H2,1-3H3,(H,17,18)
InChIKeyQMYHOFHSFILVGB-UHFFFAOYSA-N
XLogP2.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.14
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

2-(3,4-dimethylphenoxy)-N-[8-[[2-(3,4-dimethylphenoxy)acetyl]amino]octyl]acetamide
CID 17233359
[4-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate
CID 108932305
methyl N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]carbamate
CID 108572647
ethyl 3-[[2-(3-methoxyphenoxy)acetyl]amino]propanoate
CID 47437768
4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]butanoic acid
CID 43239214
5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylpentanoic acid
CID 104682442
ethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate
CID 60637398
2-(3,4-dimethylphenoxy)-N-(3-methylbutyl)acetamide
CID 21368057
N-[2-(dimethylamino)ethyl]-2-(3,4-dimethylphenoxy)acetamide
CID 19165327
2-(4-chloro-3-methylphenoxy)-N-[8-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]octyl]acetamide
CID 17233325
2-(3,4-dimethylphenoxy)-N-[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]ethyl]acetamide
CID 108541272
2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-methylacetamide
CID 17404287

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]butanoate (CID 60624626) is ethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)COc1ccc(C)c(C)c1.
What is the InChIKey of ethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]butanoate?
The InChIKey is QMYHOFHSFILVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-4-20-16(19)6-5-9-17-15(18)11-21-14-8-7-12(2)13(3)10-14/h7-8,10H,4-6,9,11H2,1-3H3,(H,17,18).
What are the key properties of ethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]butanoate?
ethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]butanoate has a molecular weight of 293.36 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]butanoate is sourced from PubChem (CID 60624626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).