dodecyl 3-[(4-ethylbenzoyl)amino]propanoate

C24H39NO3 — CID 91714760

IUPACdodecyl 3-[(4-ethylbenzoyl)amino]propanoate
SMILESCCCCCCCCCCCCOC(=O)CCNC(=O)c1ccc(CC)cc1
InChIInChI=1S/C24H39NO3/c1-3-5-6-7-8-9-10-11-12-13-20-28-23(26)18-19-25-24(27)22-16-14-21(4-2)15-17-22/h14-17H,3-13,18-20H2,1-2H3,(H,25,27)
InChIKeyHOQXHRXLSCVIBX-UHFFFAOYSA-N
MW389.58 g/mol
LogP5.83
Rot. Bonds16

About dodecyl 3-[(4-ethylbenzoyl)amino]propanoate

dodecyl 3-[(4-ethylbenzoyl)amino]propanoate (PubChem CID 91714760) has the molecular formula C24H39NO3 and a molecular weight of 389.58 g/mol. Its IUPAC name is dodecyl 3-[(4-ethylbenzoyl)amino]propanoate.

Molecular Properties

Compound Namedodecyl 3-[(4-ethylbenzoyl)amino]propanoate
PubChem CID91714760
Molecular FormulaC24H39NO3
Molecular Weight389.58 g/mol
Exact Mass389.29
IUPAC Namedodecyl 3-[(4-ethylbenzoyl)amino]propanoate
SMILESCCCCCCCCCCCCOC(=O)CCNC(=O)c1ccc(CC)cc1
InChIInChI=1S/C24H39NO3/c1-3-5-6-7-8-9-10-11-12-13-20-28-23(26)18-19-25-24(27)22-16-14-21(4-2)15-17-22/h14-17H,3-13,18-20H2,1-2H3,(H,25,27)
InChIKeyHOQXHRXLSCVIBX-UHFFFAOYSA-N
XLogP5.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.58
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dodecyl 3-[(4-ethylbenzoyl)amino]propanoate?
The IUPAC name of dodecyl 3-[(4-ethylbenzoyl)amino]propanoate (CID 91714760) is dodecyl 3-[(4-ethylbenzoyl)amino]propanoate.
What is the SMILES notation for dodecyl 3-[(4-ethylbenzoyl)amino]propanoate?
The canonical SMILES for dodecyl 3-[(4-ethylbenzoyl)amino]propanoate is CCCCCCCCCCCCOC(=O)CCNC(=O)c1ccc(CC)cc1.
What is the InChIKey of dodecyl 3-[(4-ethylbenzoyl)amino]propanoate?
The InChIKey is HOQXHRXLSCVIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO3/c1-3-5-6-7-8-9-10-11-12-13-20-28-23(26)18-19-25-24(27)22-16-14-21(4-2)15-17-22/h14-17H,3-13,18-20H2,1-2H3,(H,25,27).
What are the key properties of dodecyl 3-[(4-ethylbenzoyl)amino]propanoate?
dodecyl 3-[(4-ethylbenzoyl)amino]propanoate has a molecular weight of 389.58 g/mol, XLogP of 5.83, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-[(4-ethylbenzoyl)amino]propanoate is sourced from PubChem (CID 91714760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).