[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] pyridine-2-carboxylate

C20H22N2O4 — CID 7477362

IUPAC[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] pyridine-2-carboxylate
SMILESCCCCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccccn2)cc1
InChIInChI=1S/C20H22N2O4/c1-2-3-4-8-19(24)22-16-11-9-15(10-12-16)18(23)14-26-20(25)17-7-5-6-13-21-17/h5-7,9-13H,2-4,8,14H2,1H3,(H,22,24)
InChIKeyMPQSMBHQTKGQKY-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.64
Rot. Bonds9

About [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] pyridine-2-carboxylate

[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] pyridine-2-carboxylate (PubChem CID 7477362) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] pyridine-2-carboxylate
PubChem CID7477362
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] pyridine-2-carboxylate
SMILESCCCCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccccn2)cc1
InChIInChI=1S/C20H22N2O4/c1-2-3-4-8-19(24)22-16-11-9-15(10-12-16)18(23)14-26-20(25)17-7-5-6-13-21-17/h5-7,9-13H,2-4,8,14H2,1H3,(H,22,24)
InChIKeyMPQSMBHQTKGQKY-UHFFFAOYSA-N
XLogP3.64
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.64
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

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] pyridine-2-carboxylate
CID 7477357
[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 3-hydroxybenzoate
CID 7790011
N-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]octanamide
CID 177491389
[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 43027128
[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 16564557
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
ethyl 4-(icosanoylamino)benzoate
CID 4522300
[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 16568897
[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7750261
butyl 4-(decanoylamino)benzoate
CID 3404776
1-pyridin-2-ylhexan-1-one
CID 556347
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-methoxybenzoate
CID 7560736

Frequently Asked Questions

What is the IUPAC name of [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] pyridine-2-carboxylate?
The IUPAC name of [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] pyridine-2-carboxylate (CID 7477362) is [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] pyridine-2-carboxylate.
What is the SMILES notation for [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] pyridine-2-carboxylate?
The canonical SMILES for [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] pyridine-2-carboxylate is CCCCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccccn2)cc1.
What is the InChIKey of [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] pyridine-2-carboxylate?
The InChIKey is MPQSMBHQTKGQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-2-3-4-8-19(24)22-16-11-9-15(10-12-16)18(23)14-26-20(25)17-7-5-6-13-21-17/h5-7,9-13H,2-4,8,14H2,1H3,(H,22,24).
What are the key properties of [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] pyridine-2-carboxylate?
[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] pyridine-2-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] pyridine-2-carboxylate is sourced from PubChem (CID 7477362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).