2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-(1-propylpiperidin-1-ium-4-yl)acetamide

C18H26N3O3+ — CID 9293140

IUPAC2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-(1-propylpiperidin-1-ium-4-yl)acetamide
SMILESCCC[NH+]1CCC(NC(=O)C[C@@H]2Oc3ccccc3NC2=O)CC1
InChIInChI=1S/C18H25N3O3/c1-2-9-21-10-7-13(8-11-21)19-17(22)12-16-18(23)20-14-5-3-4-6-15(14)24-16/h3-6,13,16H,2,7-12H2,1H3,(H,19,22)(H,20,23)/p+1/t16-/m0/s1
InChIKeyAOYUGLDBQULIKX-INIZCTEOSA-O
MW332.42 g/mol
LogP0.35
Rot. Bonds5

About 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-(1-propylpiperidin-1-ium-4-yl)acetamide

2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-(1-propylpiperidin-1-ium-4-yl)acetamide (PubChem CID 9293140) has the molecular formula C18H26N3O3+ and a molecular weight of 332.42 g/mol. Its IUPAC name is 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-(1-propylpiperidin-1-ium-4-yl)acetamide.

Molecular Properties

Compound Name2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-(1-propylpiperidin-1-ium-4-yl)acetamide
PubChem CID9293140
Molecular FormulaC18H26N3O3+
Molecular Weight332.42 g/mol
Exact Mass332.20
IUPAC Name2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-(1-propylpiperidin-1-ium-4-yl)acetamide
SMILESCCC[NH+]1CCC(NC(=O)C[C@@H]2Oc3ccccc3NC2=O)CC1
InChIInChI=1S/C18H25N3O3/c1-2-9-21-10-7-13(8-11-21)19-17(22)12-16-18(23)20-14-5-3-4-6-15(14)24-16/h3-6,13,16H,2,7-12H2,1H3,(H,19,22)(H,20,23)/p+1/t16-/m0/s1
InChIKeyAOYUGLDBQULIKX-INIZCTEOSA-O
XLogP0.35
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclohexyl-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 42917506
N-[(1R,2S)-2-methylcyclohexyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 7481050
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9159657
4-ethyl-1-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120530174
N-(4-methylpiperazin-1-yl)-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9205856
N-(4-methylpiperazin-1-yl)-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9205859
2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 9069125
N'-[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]cyclohexanecarbohydrazide
CID 9327309
2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9032844
1-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]-3-pentylthiourea
CID 9187878
N-(2,3-dimethylphenyl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 20881627
N-[(1S)-1-(furan-2-yl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9482274

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-(1-propylpiperidin-1-ium-4-yl)acetamide?
The IUPAC name of 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-(1-propylpiperidin-1-ium-4-yl)acetamide (CID 9293140) is 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-(1-propylpiperidin-1-ium-4-yl)acetamide.
What is the SMILES notation for 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-(1-propylpiperidin-1-ium-4-yl)acetamide?
The canonical SMILES for 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-(1-propylpiperidin-1-ium-4-yl)acetamide is CCC[NH+]1CCC(NC(=O)C[C@@H]2Oc3ccccc3NC2=O)CC1.
What is the InChIKey of 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-(1-propylpiperidin-1-ium-4-yl)acetamide?
The InChIKey is AOYUGLDBQULIKX-INIZCTEOSA-O. The full InChI is InChI=1S/C18H25N3O3/c1-2-9-21-10-7-13(8-11-21)19-17(22)12-16-18(23)20-14-5-3-4-6-15(14)24-16/h3-6,13,16H,2,7-12H2,1H3,(H,19,22)(H,20,23)/p+1/t16-/m0/s1.
What are the key properties of 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-(1-propylpiperidin-1-ium-4-yl)acetamide?
2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-(1-propylpiperidin-1-ium-4-yl)acetamide has a molecular weight of 332.42 g/mol, XLogP of 0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-(1-propylpiperidin-1-ium-4-yl)acetamide is sourced from PubChem (CID 9293140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).