butyl 4-(decanoylamino)benzoate

C21H33NO3 — CID 3404776

IUPACbutyl 4-(decanoylamino)benzoate
SMILESCCCCCCCCCC(=O)Nc1ccc(C(=O)OCCCC)cc1
InChIInChI=1S/C21H33NO3/c1-3-5-7-8-9-10-11-12-20(23)22-19-15-13-18(14-16-19)21(24)25-17-6-4-2/h13-16H,3-12,17H2,1-2H3,(H,22,23)
InChIKeyMGGVJAGZCLRZKJ-UHFFFAOYSA-N
MW347.50 g/mol
LogP5.72
Rot. Bonds13

About butyl 4-(decanoylamino)benzoate

butyl 4-(decanoylamino)benzoate (PubChem CID 3404776) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is butyl 4-(decanoylamino)benzoate.

Molecular Properties

Compound Namebutyl 4-(decanoylamino)benzoate
PubChem CID3404776
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Namebutyl 4-(decanoylamino)benzoate
SMILESCCCCCCCCCC(=O)Nc1ccc(C(=O)OCCCC)cc1
InChIInChI=1S/C21H33NO3/c1-3-5-7-8-9-10-11-12-20(23)22-19-15-13-18(14-16-19)21(24)25-17-6-4-2/h13-16H,3-12,17H2,1-2H3,(H,22,23)
InChIKeyMGGVJAGZCLRZKJ-UHFFFAOYSA-N
XLogP5.72
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 ≤ 55.72
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
ethyl 4-(icosanoylamino)benzoate
CID 4522300
4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid
CID 110442715
butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
CID 4046544
butyl 4-[5-(diethylamino)pentanoylamino]benzoate;hydrochloride
CID 54599614
2-methylpropyl 4-(octanoylamino)benzoate
CID 3528525
butyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate
CID 7926976
butyl 4-[4-(4-ethylphenoxy)butanoylamino]benzoate
CID 19173521
propyl 4-(5-chloropentanoylamino)benzoate
CID 43167866
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
[4-[[10-[4-(4-octoxybenzoyl)oxyanilino]-10-oxodecanoyl]amino]phenyl] 4-octoxybenzoate
CID 102213434

Frequently Asked Questions

What is the IUPAC name of butyl 4-(decanoylamino)benzoate?
The IUPAC name of butyl 4-(decanoylamino)benzoate (CID 3404776) is butyl 4-(decanoylamino)benzoate.
What is the SMILES notation for butyl 4-(decanoylamino)benzoate?
The canonical SMILES for butyl 4-(decanoylamino)benzoate is CCCCCCCCCC(=O)Nc1ccc(C(=O)OCCCC)cc1.
What is the InChIKey of butyl 4-(decanoylamino)benzoate?
The InChIKey is MGGVJAGZCLRZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-3-5-7-8-9-10-11-12-20(23)22-19-15-13-18(14-16-19)21(24)25-17-6-4-2/h13-16H,3-12,17H2,1-2H3,(H,22,23).
What are the key properties of butyl 4-(decanoylamino)benzoate?
butyl 4-(decanoylamino)benzoate has a molecular weight of 347.50 g/mol, XLogP of 5.72, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(decanoylamino)benzoate is sourced from PubChem (CID 3404776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).