ethyl 4-(icosanoylamino)benzoate

C29H49NO3 — CID 4522300

IUPACethyl 4-(icosanoylamino)benzoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C29H49NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(31)30-27-24-22-26(23-25-27)29(32)33-4-2/h22-25H,3-21H2,1-2H3,(H,30,31)
InChIKeyUPWJJALTRVMDTB-UHFFFAOYSA-N
MW459.72 g/mol
LogP8.84
Rot. Bonds21

About ethyl 4-(icosanoylamino)benzoate

ethyl 4-(icosanoylamino)benzoate (PubChem CID 4522300) has the molecular formula C29H49NO3 and a molecular weight of 459.72 g/mol. Its IUPAC name is ethyl 4-(icosanoylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(icosanoylamino)benzoate
PubChem CID4522300
Molecular FormulaC29H49NO3
Molecular Weight459.72 g/mol
Exact Mass459.37
IUPAC Nameethyl 4-(icosanoylamino)benzoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C29H49NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(31)30-27-24-22-26(23-25-27)29(32)33-4-2/h22-25H,3-21H2,1-2H3,(H,30,31)
InChIKeyUPWJJALTRVMDTB-UHFFFAOYSA-N
XLogP8.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.72
LogP ≤ 58.84
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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Related Compounds

ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
butyl 4-(decanoylamino)benzoate
CID 3404776
ethyl 4-(5-hydroxypentanoylamino)benzoate
CID 79199550
2-methylpropyl 4-(octanoylamino)benzoate
CID 3528525
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
(2-aminoacetyl) 4-(hexadecanoylamino)benzoate
CID 170428361
ethyl 4-[[2-(pentylamino)acetyl]amino]benzoate
CID 109006003
ethyl 4-[3-(propylamino)propanoylamino]benzoate
CID 109011620
4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid
CID 110442715
ethyl 4-(3-methoxypropanoylamino)benzoate
CID 62590057
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103
ethyl 4-[3-[acetyl(butyl)amino]propanoylamino]benzoate
CID 113115882

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(icosanoylamino)benzoate?
The IUPAC name of ethyl 4-(icosanoylamino)benzoate (CID 4522300) is ethyl 4-(icosanoylamino)benzoate.
What is the SMILES notation for ethyl 4-(icosanoylamino)benzoate?
The canonical SMILES for ethyl 4-(icosanoylamino)benzoate is CCCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-(icosanoylamino)benzoate?
The InChIKey is UPWJJALTRVMDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(31)30-27-24-22-26(23-25-27)29(32)33-4-2/h22-25H,3-21H2,1-2H3,(H,30,31).
What are the key properties of ethyl 4-(icosanoylamino)benzoate?
ethyl 4-(icosanoylamino)benzoate has a molecular weight of 459.72 g/mol, XLogP of 8.84, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(icosanoylamino)benzoate is sourced from PubChem (CID 4522300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).