2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexene-1-carboxylic acid

C22H32N2O4 — CID 69475766

IUPAC2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexene-1-carboxylic acid
SMILESCCCCn1c(CCC)c(CC)cc(C(=O)NC2=C(C(=O)O)CCCC2)c1=O
InChIInChI=1S/C22H32N2O4/c1-4-7-13-24-19(10-5-2)15(6-3)14-17(21(24)26)20(25)23-18-12-9-8-11-16(18)22(27)28/h14H,4-13H2,1-3H3,(H,23,25)(H,27,28)
InChIKeyJLEGDYBKVZZHKW-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.81
Rot. Bonds9

About 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexene-1-carboxylic acid

2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexene-1-carboxylic acid (PubChem CID 69475766) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexene-1-carboxylic acid
PubChem CID69475766
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexene-1-carboxylic acid
SMILESCCCCn1c(CCC)c(CC)cc(C(=O)NC2=C(C(=O)O)CCCC2)c1=O
InChIInChI=1S/C22H32N2O4/c1-4-7-13-24-19(10-5-2)15(6-3)14-17(21(24)26)20(25)23-18-12-9-8-11-16(18)22(27)28/h14H,4-13H2,1-3H3,(H,23,25)(H,27,28)
InChIKeyJLEGDYBKVZZHKW-UHFFFAOYSA-N
XLogP3.81
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexene-1-carboxylic acid (CID 69475766) is 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexene-1-carboxylic acid is CCCCn1c(CCC)c(CC)cc(C(=O)NC2=C(C(=O)O)CCCC2)c1=O.
What is the InChIKey of 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexene-1-carboxylic acid?
The InChIKey is JLEGDYBKVZZHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-4-7-13-24-19(10-5-2)15(6-3)14-17(21(24)26)20(25)23-18-12-9-8-11-16(18)22(27)28/h14H,4-13H2,1-3H3,(H,23,25)(H,27,28).
What are the key properties of 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexene-1-carboxylic acid?
2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexene-1-carboxylic acid has a molecular weight of 388.51 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 69475766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).