ethyl 3-[dodecyl-(3-ethoxy-3-oxopropyl)amino]propanoate

C22H43NO4 — CID 11406516

IUPACethyl 3-[dodecyl-(3-ethoxy-3-oxopropyl)amino]propanoate
SMILESCCCCCCCCCCCCN(CCC(=O)OCC)CCC(=O)OCC
InChIInChI=1S/C22H43NO4/c1-4-7-8-9-10-11-12-13-14-15-18-23(19-16-21(24)26-5-2)20-17-22(25)27-6-3/h4-20H2,1-3H3
InChIKeyJRJSKEUCMHHIKG-UHFFFAOYSA-N
MW385.59 g/mol
LogP5.12
Rot. Bonds19

About ethyl 3-[dodecyl-(3-ethoxy-3-oxopropyl)amino]propanoate

ethyl 3-[dodecyl-(3-ethoxy-3-oxopropyl)amino]propanoate (PubChem CID 11406516) has the molecular formula C22H43NO4 and a molecular weight of 385.59 g/mol. Its IUPAC name is ethyl 3-[dodecyl-(3-ethoxy-3-oxopropyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[dodecyl-(3-ethoxy-3-oxopropyl)amino]propanoate
PubChem CID11406516
Molecular FormulaC22H43NO4
Molecular Weight385.59 g/mol
Exact Mass385.32
IUPAC Nameethyl 3-[dodecyl-(3-ethoxy-3-oxopropyl)amino]propanoate
SMILESCCCCCCCCCCCCN(CCC(=O)OCC)CCC(=O)OCC
InChIInChI=1S/C22H43NO4/c1-4-7-8-9-10-11-12-13-14-15-18-23(19-16-21(24)26-5-2)20-17-22(25)27-6-3/h4-20H2,1-3H3
InChIKeyJRJSKEUCMHHIKG-UHFFFAOYSA-N
XLogP5.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[dodecyl-(3-ethoxy-3-oxopropyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-ethoxy-3-oxopropyl)-hexylamino]propanoic acid
CID 140535457
ethyl 3-[(3-ethoxy-3-oxopropyl)-propylamino]propanoate
CID 11368942
ethyl 3-[2-[bis(3-ethoxy-3-oxopropyl)amino]ethyl-(3-ethoxy-3-oxopropyl)amino]propanoate
CID 87322437
methyl 3-(dihexylamino)propanoate
CID 11032971
2-(dioctadecylamino)ethyl 3-[2-[[3-[2-(dioctadecylamino)ethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]propanoate
CID 168851339
5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid
CID 163227526
ethyl 2-[ethyl(heptyl)amino]acetate
CID 55208036
pentakis(ethyl octanoate);hexane
CID 173194775
CID 87572227
CID 87572227
ethyl tetradecanoate
CID 89052756
ethyl undecanoate
CID 12327
tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 73389645

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[dodecyl-(3-ethoxy-3-oxopropyl)amino]propanoate?
The IUPAC name of ethyl 3-[dodecyl-(3-ethoxy-3-oxopropyl)amino]propanoate (CID 11406516) is ethyl 3-[dodecyl-(3-ethoxy-3-oxopropyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[dodecyl-(3-ethoxy-3-oxopropyl)amino]propanoate?
The canonical SMILES for ethyl 3-[dodecyl-(3-ethoxy-3-oxopropyl)amino]propanoate is CCCCCCCCCCCCN(CCC(=O)OCC)CCC(=O)OCC.
What is the InChIKey of ethyl 3-[dodecyl-(3-ethoxy-3-oxopropyl)amino]propanoate?
The InChIKey is JRJSKEUCMHHIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO4/c1-4-7-8-9-10-11-12-13-14-15-18-23(19-16-21(24)26-5-2)20-17-22(25)27-6-3/h4-20H2,1-3H3.
What are the key properties of ethyl 3-[dodecyl-(3-ethoxy-3-oxopropyl)amino]propanoate?
ethyl 3-[dodecyl-(3-ethoxy-3-oxopropyl)amino]propanoate has a molecular weight of 385.59 g/mol, XLogP of 5.12, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[dodecyl-(3-ethoxy-3-oxopropyl)amino]propanoate is sourced from PubChem (CID 11406516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).