(2-amino-2-oxoethyl) 4-(14-methylpentadecylamino)benzoate

C25H42N2O3 — CID 54443563

IUPAC(2-amino-2-oxoethyl) 4-(14-methylpentadecylamino)benzoate
SMILESCC(C)CCCCCCCCCCCCCNc1ccc(C(=O)OCC(N)=O)cc1
InChIInChI=1S/C25H42N2O3/c1-21(2)14-12-10-8-6-4-3-5-7-9-11-13-19-27-23-17-15-22(16-18-23)25(29)30-20-24(26)28/h15-18,21,27H,3-14,19-20H2,1-2H3,(H2,26,28)
InChIKeyWPWAGRBIMOGSMA-UHFFFAOYSA-N
MW418.62 g/mol
LogP6.08
Rot. Bonds18

About (2-amino-2-oxoethyl) 4-(14-methylpentadecylamino)benzoate

(2-amino-2-oxoethyl) 4-(14-methylpentadecylamino)benzoate (PubChem CID 54443563) has the molecular formula C25H42N2O3 and a molecular weight of 418.62 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 4-(14-methylpentadecylamino)benzoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 4-(14-methylpentadecylamino)benzoate
PubChem CID54443563
Molecular FormulaC25H42N2O3
Molecular Weight418.62 g/mol
Exact Mass418.32
IUPAC Name(2-amino-2-oxoethyl) 4-(14-methylpentadecylamino)benzoate
SMILESCC(C)CCCCCCCCCCCCCNc1ccc(C(=O)OCC(N)=O)cc1
InChIInChI=1S/C25H42N2O3/c1-21(2)14-12-10-8-6-4-3-5-7-9-11-13-19-27-23-17-15-22(16-18-23)25(29)30-20-24(26)28/h15-18,21,27H,3-14,19-20H2,1-2H3,(H2,26,28)
InChIKeyWPWAGRBIMOGSMA-UHFFFAOYSA-N
XLogP6.08
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2-amino-2-oxoethyl) 4-(14-methylpentadecylamino)benzoate?
The IUPAC name of (2-amino-2-oxoethyl) 4-(14-methylpentadecylamino)benzoate (CID 54443563) is (2-amino-2-oxoethyl) 4-(14-methylpentadecylamino)benzoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 4-(14-methylpentadecylamino)benzoate?
The canonical SMILES for (2-amino-2-oxoethyl) 4-(14-methylpentadecylamino)benzoate is CC(C)CCCCCCCCCCCCCNc1ccc(C(=O)OCC(N)=O)cc1.
What is the InChIKey of (2-amino-2-oxoethyl) 4-(14-methylpentadecylamino)benzoate?
The InChIKey is WPWAGRBIMOGSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O3/c1-21(2)14-12-10-8-6-4-3-5-7-9-11-13-19-27-23-17-15-22(16-18-23)25(29)30-20-24(26)28/h15-18,21,27H,3-14,19-20H2,1-2H3,(H2,26,28).
What are the key properties of (2-amino-2-oxoethyl) 4-(14-methylpentadecylamino)benzoate?
(2-amino-2-oxoethyl) 4-(14-methylpentadecylamino)benzoate has a molecular weight of 418.62 g/mol, XLogP of 6.08, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 4-(14-methylpentadecylamino)benzoate is sourced from PubChem (CID 54443563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).