(4-ethoxy-4-oxobutan-2-yl) 4-(decylamino)benzoate

C23H37NO4 — CID 23457810

IUPAC(4-ethoxy-4-oxobutan-2-yl) 4-(decylamino)benzoate
SMILESCCCCCCCCCCNc1ccc(C(=O)OC(C)CC(=O)OCC)cc1
InChIInChI=1S/C23H37NO4/c1-4-6-7-8-9-10-11-12-17-24-21-15-13-20(14-16-21)23(26)28-19(3)18-22(25)27-5-2/h13-16,19,24H,4-12,17-18H2,1-3H3
InChIKeyHQNMZCACKQRAMN-UHFFFAOYSA-N
MW391.55 g/mol
LogP5.74
Rot. Bonds15

About (4-ethoxy-4-oxobutan-2-yl) 4-(decylamino)benzoate

(4-ethoxy-4-oxobutan-2-yl) 4-(decylamino)benzoate (PubChem CID 23457810) has the molecular formula C23H37NO4 and a molecular weight of 391.55 g/mol. Its IUPAC name is (4-ethoxy-4-oxobutan-2-yl) 4-(decylamino)benzoate.

Molecular Properties

Compound Name(4-ethoxy-4-oxobutan-2-yl) 4-(decylamino)benzoate
PubChem CID23457810
Molecular FormulaC23H37NO4
Molecular Weight391.55 g/mol
Exact Mass391.27
IUPAC Name(4-ethoxy-4-oxobutan-2-yl) 4-(decylamino)benzoate
SMILESCCCCCCCCCCNc1ccc(C(=O)OC(C)CC(=O)OCC)cc1
InChIInChI=1S/C23H37NO4/c1-4-6-7-8-9-10-11-12-17-24-21-15-13-20(14-16-21)23(26)28-19(3)18-22(25)27-5-2/h13-16,19,24H,4-12,17-18H2,1-3H3
InChIKeyHQNMZCACKQRAMN-UHFFFAOYSA-N
XLogP5.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.55
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate
CID 23457838
propan-2-yl 4-(butylamino)benzoate
CID 43228867
[2-[4-(hexadecylamino)benzoyl]oxy-3-hydroxypropyl] 4-(hexadecylamino)benzoate
CID 13255327
diethyl 2-[4-(pentadecylamino)benzoyl]pentanedioate
CID 21318891
ethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate
CID 163602780
2-[4-(hexadecylamino)benzoyl]oxyacetic acid
CID 13020106
(2-amino-2-oxoethyl) 4-(decylamino)benzoate
CID 23457837
4-(heptylamino)-N-propan-2-ylbenzamide
CID 60935201
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
ethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate
CID 21163354
trimethylsilyl 4-(hexadecylamino)benzoate
CID 91735797
diethyl 2-[3-[4-(hexadecylamino)phenyl]prop-2-enoyloxy]butanedioate
CID 54494478

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-4-oxobutan-2-yl) 4-(decylamino)benzoate?
The IUPAC name of (4-ethoxy-4-oxobutan-2-yl) 4-(decylamino)benzoate (CID 23457810) is (4-ethoxy-4-oxobutan-2-yl) 4-(decylamino)benzoate.
What is the SMILES notation for (4-ethoxy-4-oxobutan-2-yl) 4-(decylamino)benzoate?
The canonical SMILES for (4-ethoxy-4-oxobutan-2-yl) 4-(decylamino)benzoate is CCCCCCCCCCNc1ccc(C(=O)OC(C)CC(=O)OCC)cc1.
What is the InChIKey of (4-ethoxy-4-oxobutan-2-yl) 4-(decylamino)benzoate?
The InChIKey is HQNMZCACKQRAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO4/c1-4-6-7-8-9-10-11-12-17-24-21-15-13-20(14-16-21)23(26)28-19(3)18-22(25)27-5-2/h13-16,19,24H,4-12,17-18H2,1-3H3.
What are the key properties of (4-ethoxy-4-oxobutan-2-yl) 4-(decylamino)benzoate?
(4-ethoxy-4-oxobutan-2-yl) 4-(decylamino)benzoate has a molecular weight of 391.55 g/mol, XLogP of 5.74, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-4-oxobutan-2-yl) 4-(decylamino)benzoate is sourced from PubChem (CID 23457810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).