octyl 5-(4-ethylanilino)-5-oxopentanoate

C21H33NO3 — CID 91711030

IUPACoctyl 5-(4-ethylanilino)-5-oxopentanoate
SMILESCCCCCCCCOC(=O)CCCC(=O)Nc1ccc(CC)cc1
InChIInChI=1S/C21H33NO3/c1-3-5-6-7-8-9-17-25-21(24)12-10-11-20(23)22-19-15-13-18(4-2)14-16-19/h13-16H,3-12,17H2,1-2H3,(H,22,23)
InChIKeyNILJZNQIRZTPBR-UHFFFAOYSA-N
MW347.50 g/mol
LogP5.26
Rot. Bonds13

About octyl 5-(4-ethylanilino)-5-oxopentanoate

octyl 5-(4-ethylanilino)-5-oxopentanoate (PubChem CID 91711030) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is octyl 5-(4-ethylanilino)-5-oxopentanoate.

Molecular Properties

Compound Nameoctyl 5-(4-ethylanilino)-5-oxopentanoate
PubChem CID91711030
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Nameoctyl 5-(4-ethylanilino)-5-oxopentanoate
SMILESCCCCCCCCOC(=O)CCCC(=O)Nc1ccc(CC)cc1
InChIInChI=1S/C21H33NO3/c1-3-5-6-7-8-9-17-25-21(24)12-10-11-20(23)22-19-15-13-18(4-2)14-16-19/h13-16H,3-12,17H2,1-2H3,(H,22,23)
InChIKeyNILJZNQIRZTPBR-UHFFFAOYSA-N
XLogP5.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.50
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze octyl 5-(4-ethylanilino)-5-oxopentanoate 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

heptyl 5-(4-chloroanilino)-5-oxopentanoate
CID 91707630
ethyl 5-(4-ethylanilino)-5-oxopentanoate
CID 91711023
3-phenylpropyl 5-(4-heptoxyanilino)-5-oxopentanoate
CID 4951564
heptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate
CID 155516196
butyl 4-[4-(4-ethylphenoxy)butanoylamino]benzoate
CID 19173521
4-(4-ethylphenoxy)-N-(4-ethylphenyl)butanamide
CID 19173503
butyl 4-(decanoylamino)benzoate
CID 3404776
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
ethyl 4-(4-ethylanilino)-4-oxobutanoate
CID 60636835
5-(4-hexoxyanilino)-5-oxopentanoic acid
CID 4939430
N-(4-decoxyphenyl)butanamide
CID 143303175
5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211

Frequently Asked Questions

What is the IUPAC name of octyl 5-(4-ethylanilino)-5-oxopentanoate?
The IUPAC name of octyl 5-(4-ethylanilino)-5-oxopentanoate (CID 91711030) is octyl 5-(4-ethylanilino)-5-oxopentanoate.
What is the SMILES notation for octyl 5-(4-ethylanilino)-5-oxopentanoate?
The canonical SMILES for octyl 5-(4-ethylanilino)-5-oxopentanoate is CCCCCCCCOC(=O)CCCC(=O)Nc1ccc(CC)cc1.
What is the InChIKey of octyl 5-(4-ethylanilino)-5-oxopentanoate?
The InChIKey is NILJZNQIRZTPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-3-5-6-7-8-9-17-25-21(24)12-10-11-20(23)22-19-15-13-18(4-2)14-16-19/h13-16H,3-12,17H2,1-2H3,(H,22,23).
What are the key properties of octyl 5-(4-ethylanilino)-5-oxopentanoate?
octyl 5-(4-ethylanilino)-5-oxopentanoate has a molecular weight of 347.50 g/mol, XLogP of 5.26, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 5-(4-ethylanilino)-5-oxopentanoate is sourced from PubChem (CID 91711030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).