2-[4-(hexadecylamino)benzoyl]oxyacetic acid

C25H41NO4 — CID 13020106

IUPAC2-[4-(hexadecylamino)benzoyl]oxyacetic acid
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)OCC(=O)O)cc1
InChIInChI=1S/C25H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-23-18-16-22(17-19-23)25(29)30-21-24(27)28/h16-19,26H,2-15,20-21H2,1H3,(H,27,28)
InChIKeyHYAQYEREGUCJJL-UHFFFAOYSA-N
MW419.61 g/mol
LogP6.82
Rot. Bonds19

About 2-[4-(hexadecylamino)benzoyl]oxyacetic acid

2-[4-(hexadecylamino)benzoyl]oxyacetic acid (PubChem CID 13020106) has the molecular formula C25H41NO4 and a molecular weight of 419.61 g/mol. Its IUPAC name is 2-[4-(hexadecylamino)benzoyl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-(hexadecylamino)benzoyl]oxyacetic acid
PubChem CID13020106
Molecular FormulaC25H41NO4
Molecular Weight419.61 g/mol
Exact Mass419.30
IUPAC Name2-[4-(hexadecylamino)benzoyl]oxyacetic acid
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)OCC(=O)O)cc1
InChIInChI=1S/C25H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-23-18-16-22(17-19-23)25(29)30-21-24(27)28/h16-19,26H,2-15,20-21H2,1H3,(H,27,28)
InChIKeyHYAQYEREGUCJJL-UHFFFAOYSA-N
XLogP6.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 56.82
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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Related Compounds

(2-amino-2-oxoethyl) 4-(decylamino)benzoate
CID 23457837
4-hydroxybutyl 4-(hexadecylamino)benzoate
CID 13019378
(3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate
CID 23457838
trimethylsilyl 4-(hexadecylamino)benzoate
CID 91735797
ethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate
CID 163602780
2-ethylhexyl 4-(nonylamino)benzoate
CID 152623019
[2-[4-(hexadecylamino)benzoyl]oxy-3-hydroxypropyl] 4-(hexadecylamino)benzoate
CID 13255327
2-(methylamino)ethyl 4-(butylamino)benzoate
CID 129194596
(2-amino-2-oxoethyl) 4-(14-methylpentadecylamino)benzoate
CID 54443563
(4-ethoxy-4-oxobutan-2-yl) 4-(decylamino)benzoate
CID 23457810
4-(heptylamino)-N-propan-2-ylbenzamide
CID 60935201
2-[4-(hexadecylamino)benzoyl]propanedioic acid
CID 21318755

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hexadecylamino)benzoyl]oxyacetic acid?
The IUPAC name of 2-[4-(hexadecylamino)benzoyl]oxyacetic acid (CID 13020106) is 2-[4-(hexadecylamino)benzoyl]oxyacetic acid.
What is the SMILES notation for 2-[4-(hexadecylamino)benzoyl]oxyacetic acid?
The canonical SMILES for 2-[4-(hexadecylamino)benzoyl]oxyacetic acid is CCCCCCCCCCCCCCCCNc1ccc(C(=O)OCC(=O)O)cc1.
What is the InChIKey of 2-[4-(hexadecylamino)benzoyl]oxyacetic acid?
The InChIKey is HYAQYEREGUCJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-23-18-16-22(17-19-23)25(29)30-21-24(27)28/h16-19,26H,2-15,20-21H2,1H3,(H,27,28).
What are the key properties of 2-[4-(hexadecylamino)benzoyl]oxyacetic acid?
2-[4-(hexadecylamino)benzoyl]oxyacetic acid has a molecular weight of 419.61 g/mol, XLogP of 6.82, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hexadecylamino)benzoyl]oxyacetic acid is sourced from PubChem (CID 13020106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).