2-methylpropyl 4-(octanoylamino)benzoate

C19H29NO3 — CID 3528525

IUPAC2-methylpropyl 4-(octanoylamino)benzoate
SMILESCCCCCCCC(=O)Nc1ccc(C(=O)OCC(C)C)cc1
InChIInChI=1S/C19H29NO3/c1-4-5-6-7-8-9-18(21)20-17-12-10-16(11-13-17)19(22)23-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,20,21)
InChIKeyMWSDYYXEOIRAFR-UHFFFAOYSA-N
MW319.44 g/mol
LogP4.80
Rot. Bonds10

About 2-methylpropyl 4-(octanoylamino)benzoate

2-methylpropyl 4-(octanoylamino)benzoate (PubChem CID 3528525) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is 2-methylpropyl 4-(octanoylamino)benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-(octanoylamino)benzoate
PubChem CID3528525
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Name2-methylpropyl 4-(octanoylamino)benzoate
SMILESCCCCCCCC(=O)Nc1ccc(C(=O)OCC(C)C)cc1
InChIInChI=1S/C19H29NO3/c1-4-5-6-7-8-9-18(21)20-17-12-10-16(11-13-17)19(22)23-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,20,21)
InChIKeyMWSDYYXEOIRAFR-UHFFFAOYSA-N
XLogP4.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 54.80
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
butyl 4-(decanoylamino)benzoate
CID 3404776
2-methylpropyl 4-[4-(4-propylphenoxy)butanoylamino]benzoate
CID 19191364
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
(2-aminoacetyl) 4-(hexadecanoylamino)benzoate
CID 170428361
4-O-(2-methylpropyl) 1-O-tetradecyl benzene-1,4-dicarboxylate
CID 91735835
1-O-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate
CID 91737049
2-methylpropyl 4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoate
CID 108795614
4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid
CID 110442715
N-[4-(1-aminoethyl)phenyl]nonanamide
CID 65449674
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(octanoylamino)benzoate?
The IUPAC name of 2-methylpropyl 4-(octanoylamino)benzoate (CID 3528525) is 2-methylpropyl 4-(octanoylamino)benzoate.
What is the SMILES notation for 2-methylpropyl 4-(octanoylamino)benzoate?
The canonical SMILES for 2-methylpropyl 4-(octanoylamino)benzoate is CCCCCCCC(=O)Nc1ccc(C(=O)OCC(C)C)cc1.
What is the InChIKey of 2-methylpropyl 4-(octanoylamino)benzoate?
The InChIKey is MWSDYYXEOIRAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-4-5-6-7-8-9-18(21)20-17-12-10-16(11-13-17)19(22)23-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,20,21).
What are the key properties of 2-methylpropyl 4-(octanoylamino)benzoate?
2-methylpropyl 4-(octanoylamino)benzoate has a molecular weight of 319.44 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(octanoylamino)benzoate is sourced from PubChem (CID 3528525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).