ethyl 2-[[2-(4-dodecoxyphenyl)acetyl]-methylamino]acetate

C25H41NO4 — CID 14477214

IUPACethyl 2-[[2-(4-dodecoxyphenyl)acetyl]-methylamino]acetate
SMILESCCCCCCCCCCCCOc1ccc(CC(=O)N(C)CC(=O)OCC)cc1
InChIInChI=1S/C25H41NO4/c1-4-6-7-8-9-10-11-12-13-14-19-30-23-17-15-22(16-18-23)20-24(27)26(3)21-25(28)29-5-2/h15-18H,4-14,19-21H2,1-3H3
InChIKeyJKRWGHBRJDTCQG-UHFFFAOYSA-N
MW419.61 g/mol
LogP5.55
Rot. Bonds17

About ethyl 2-[[2-(4-dodecoxyphenyl)acetyl]-methylamino]acetate

ethyl 2-[[2-(4-dodecoxyphenyl)acetyl]-methylamino]acetate (PubChem CID 14477214) has the molecular formula C25H41NO4 and a molecular weight of 419.61 g/mol. Its IUPAC name is ethyl 2-[[2-(4-dodecoxyphenyl)acetyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-dodecoxyphenyl)acetyl]-methylamino]acetate
PubChem CID14477214
Molecular FormulaC25H41NO4
Molecular Weight419.61 g/mol
Exact Mass419.30
IUPAC Nameethyl 2-[[2-(4-dodecoxyphenyl)acetyl]-methylamino]acetate
SMILESCCCCCCCCCCCCOc1ccc(CC(=O)N(C)CC(=O)OCC)cc1
InChIInChI=1S/C25H41NO4/c1-4-6-7-8-9-10-11-12-13-14-19-30-23-17-15-22(16-18-23)20-24(27)26(3)21-25(28)29-5-2/h15-18H,4-14,19-21H2,1-3H3
InChIKeyJKRWGHBRJDTCQG-UHFFFAOYSA-N
XLogP5.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
ethyl 2-[methyl-(2-phenylacetyl)amino]acetate
CID 10489936
ethyl 2-[4-(5-aminopentoxy)phenyl]acetate
CID 162639944
ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate
CID 21470678
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
2-(4-pentoxyphenyl)acetate
CID 7009494
ethyl 3-(4-butylphenoxy)propanoate
CID 115492144
1-O-[4-(4-dodecoxyphenyl)-3-oxobutyl] 4-O-ethyl 2-aminobutanedioate
CID 139674787
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
CID 24727585
9-(4-hexoxyphenyl)-N-hydroxy-N-methylnonanamide
CID 14555680

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-dodecoxyphenyl)acetyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[2-(4-dodecoxyphenyl)acetyl]-methylamino]acetate (CID 14477214) is ethyl 2-[[2-(4-dodecoxyphenyl)acetyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-(4-dodecoxyphenyl)acetyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[2-(4-dodecoxyphenyl)acetyl]-methylamino]acetate is CCCCCCCCCCCCOc1ccc(CC(=O)N(C)CC(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[[2-(4-dodecoxyphenyl)acetyl]-methylamino]acetate?
The InChIKey is JKRWGHBRJDTCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO4/c1-4-6-7-8-9-10-11-12-13-14-19-30-23-17-15-22(16-18-23)20-24(27)26(3)21-25(28)29-5-2/h15-18H,4-14,19-21H2,1-3H3.
What are the key properties of ethyl 2-[[2-(4-dodecoxyphenyl)acetyl]-methylamino]acetate?
ethyl 2-[[2-(4-dodecoxyphenyl)acetyl]-methylamino]acetate has a molecular weight of 419.61 g/mol, XLogP of 5.55, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-dodecoxyphenyl)acetyl]-methylamino]acetate is sourced from PubChem (CID 14477214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).