4-(4-methoxyanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate

C16H22N2O4 — CID 5143003

IUPAC4-(4-methoxyanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
SMILESCOc1ccc(NC(=O)CC(C(=O)[O-])[NH+]2CCCCC2)cc1
InChIInChI=1S/C16H22N2O4/c1-22-13-7-5-12(6-8-13)17-15(19)11-14(16(20)21)18-9-3-2-4-10-18/h5-8,14H,2-4,9-11H2,1H3,(H,17,19)(H,20,21)
InChIKeyHQBQQIYIAZKNRZ-UHFFFAOYSA-N
MW306.36 g/mol
LogP-0.79
Rot. Bonds6

About 4-(4-methoxyanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate

4-(4-methoxyanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate (PubChem CID 5143003) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 4-(4-methoxyanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate.

Molecular Properties

Compound Name4-(4-methoxyanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
PubChem CID5143003
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name4-(4-methoxyanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
SMILESCOc1ccc(NC(=O)CC(C(=O)[O-])[NH+]2CCCCC2)cc1
InChIInChI=1S/C16H22N2O4/c1-22-13-7-5-12(6-8-13)17-15(19)11-14(16(20)21)18-9-3-2-4-10-18/h5-8,14H,2-4,9-11H2,1H3,(H,17,19)(H,20,21)
InChIKeyHQBQQIYIAZKNRZ-UHFFFAOYSA-N
XLogP-0.79
TPSA82.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-(4-fluoroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
CID 7422050
(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-(4-propan-2-ylanilino)butanoate
CID 7421988
2-(dimethylazaniumyl)-4-(4-methoxyanilino)-4-oxobutanoate
CID 4747247
(2R)-4-(4-methoxyanilino)-4-oxo-2-(2-piperazine-1,4-diium-1-ylethylazaniumyl)butanoate
CID 7591093
2-[1-[2-(4-methoxyanilino)-2-oxoethyl]cyclopentyl]acetate
CID 4077070
(2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate
CID 6963436
(2R)-4-(4-methoxyanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate
CID 7166117
N-[2-(4-methoxyanilino)-2-oxoethyl]-N,3-dimethylbutanamide
CID 9438619
(2S)-2-[(4-methoxyphenyl)carbamoylamino]propanoate
CID 7647483
N-(4-methoxyphenyl)-4-(3-methylbutanoylamino)benzamide
CID 2994922
N-(4-methoxyphenyl)-2-[methyl(2-methylpropyl)amino]acetamide
CID 167278425
N-(4-methoxyphenyl)-2-[methyl(propyl)amino]acetamide;propane
CID 145342078

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate?
The IUPAC name of 4-(4-methoxyanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate (CID 5143003) is 4-(4-methoxyanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate.
What is the SMILES notation for 4-(4-methoxyanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate?
The canonical SMILES for 4-(4-methoxyanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate is COc1ccc(NC(=O)CC(C(=O)[O-])[NH+]2CCCCC2)cc1.
What is the InChIKey of 4-(4-methoxyanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate?
The InChIKey is HQBQQIYIAZKNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-22-13-7-5-12(6-8-13)17-15(19)11-14(16(20)21)18-9-3-2-4-10-18/h5-8,14H,2-4,9-11H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 4-(4-methoxyanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate?
4-(4-methoxyanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate has a molecular weight of 306.36 g/mol, XLogP of -0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate is sourced from PubChem (CID 5143003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).