6-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-6-oxohexanoic acid

C19H28N2O5 — CID 178072250

IUPAC6-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-6-oxohexanoic acid
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)CCCCC(=O)O)cc1
InChIInChI=1S/C19H28N2O5/c1-3-21(4-2)13-14-26-19(25)15-9-11-16(12-10-15)20-17(22)7-5-6-8-18(23)24/h9-12H,3-8,13-14H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyXLYWBHGSJHABLU-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.77
Rot. Bonds12

About 6-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-6-oxohexanoic acid

6-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-6-oxohexanoic acid (PubChem CID 178072250) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is 6-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-6-oxohexanoic acid
PubChem CID178072250
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name6-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-6-oxohexanoic acid
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)CCCCC(=O)O)cc1
InChIInChI=1S/C19H28N2O5/c1-3-21(4-2)13-14-26-19(25)15-9-11-16(12-10-15)20-17(22)7-5-6-8-18(23)24/h9-12H,3-8,13-14H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyXLYWBHGSJHABLU-UHFFFAOYSA-N
XLogP2.77
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate
CID 26846
butyl 4-[5-(diethylamino)pentanoylamino]benzoate;hydrochloride
CID 54599614
2-(diethylamino)ethyl 4-[3-(2-chlorophenoxy)propanoylamino]benzoate
CID 108789465
butyl 4-(decanoylamino)benzoate
CID 3404776
4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid
CID 110442715
2-(diethylamino)ethyl 4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate
CID 108788712
propyl 4-(5-chloropentanoylamino)benzoate
CID 43167866
2-(diethylamino)ethyl 4-[[2-(2-methylphenoxy)acetyl]amino]benzoate
CID 8961510
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
ethyl 4-(5-hydroxypentanoylamino)benzoate
CID 79199550
ethyl 4-(icosanoylamino)benzoate
CID 4522300
2-(diethylamino)ethyl 4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate
CID 84552548

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-6-oxohexanoic acid?
The IUPAC name of 6-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-6-oxohexanoic acid (CID 178072250) is 6-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-6-oxohexanoic acid?
The canonical SMILES for 6-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-6-oxohexanoic acid is CCN(CC)CCOC(=O)c1ccc(NC(=O)CCCCC(=O)O)cc1.
What is the InChIKey of 6-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-6-oxohexanoic acid?
The InChIKey is XLYWBHGSJHABLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-3-21(4-2)13-14-26-19(25)15-9-11-16(12-10-15)20-17(22)7-5-6-8-18(23)24/h9-12H,3-8,13-14H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 6-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-6-oxohexanoic acid?
6-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-6-oxohexanoic acid has a molecular weight of 364.44 g/mol, XLogP of 2.77, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-6-oxohexanoic acid is sourced from PubChem (CID 178072250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).