6-[benzyl(2-hydroxyethyl)amino]-6-oxohexanoic acid

C15H21NO4 — CID 60948107

IUPAC6-[benzyl(2-hydroxyethyl)amino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C15H21NO4/c17-11-10-16(12-13-6-2-1-3-7-13)14(18)8-4-5-9-15(19)20/h1-3,6-7,17H,4-5,8-12H2,(H,19,20)
InChIKeyZCKANBUPVDBBLW-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.65
Rot. Bonds9

About 6-[benzyl(2-hydroxyethyl)amino]-6-oxohexanoic acid

6-[benzyl(2-hydroxyethyl)amino]-6-oxohexanoic acid (PubChem CID 60948107) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 6-[benzyl(2-hydroxyethyl)amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[benzyl(2-hydroxyethyl)amino]-6-oxohexanoic acid
PubChem CID60948107
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name6-[benzyl(2-hydroxyethyl)amino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C15H21NO4/c17-11-10-16(12-13-6-2-1-3-7-13)14(18)8-4-5-9-15(19)20/h1-3,6-7,17H,4-5,8-12H2,(H,19,20)
InChIKeyZCKANBUPVDBBLW-UHFFFAOYSA-N
XLogP1.65
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-5-hydroxy-N-(2-hydroxyethyl)pentanamide
CID 79191990
6-[benzyl(propyl)amino]-6-oxohexanoic acid
CID 43579947
5-[(3-amino-3-oxopropyl)-benzylamino]-5-oxopentanoic acid
CID 28642443
N-benzyl-4-ethoxy-N-(2-hydroxyethyl)butanamide
CID 112729241
3-[benzyl(pentanoyl)amino]propanoic acid
CID 82323494
N,N'-bis(3-amino-3-oxopropyl)-N,N'-dibenzylhexanediamide
CID 28642999
N-benzyl-N-[2-(dimethylamino)ethyl]-4-hydroxybutanamide
CID 79200837
N-benzyl-N-butyl-4-hydroxybutanamide
CID 139706995
N-benzyl-4-hydroxy-N-(2-methoxyethyl)butanamide
CID 79205106
N'-benzyl-N,N,N'-tris(2-hydroxyethyl)oxamide
CID 108509868
N,N'-dibenzyl-N,N'-bis(2-cyanoethyl)decanediamide
CID 43911774
N-benzyl-N-(2-hydroxyethyl)-2-(methylamino)acetamide
CID 58786294

Frequently Asked Questions

What is the IUPAC name of 6-[benzyl(2-hydroxyethyl)amino]-6-oxohexanoic acid?
The IUPAC name of 6-[benzyl(2-hydroxyethyl)amino]-6-oxohexanoic acid (CID 60948107) is 6-[benzyl(2-hydroxyethyl)amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[benzyl(2-hydroxyethyl)amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[benzyl(2-hydroxyethyl)amino]-6-oxohexanoic acid is O=C(O)CCCCC(=O)N(CCO)Cc1ccccc1.
What is the InChIKey of 6-[benzyl(2-hydroxyethyl)amino]-6-oxohexanoic acid?
The InChIKey is ZCKANBUPVDBBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c17-11-10-16(12-13-6-2-1-3-7-13)14(18)8-4-5-9-15(19)20/h1-3,6-7,17H,4-5,8-12H2,(H,19,20).
What are the key properties of 6-[benzyl(2-hydroxyethyl)amino]-6-oxohexanoic acid?
6-[benzyl(2-hydroxyethyl)amino]-6-oxohexanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[benzyl(2-hydroxyethyl)amino]-6-oxohexanoic acid is sourced from PubChem (CID 60948107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).