2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide

C16H21N3O3 — CID 56686453

IUPAC2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCN1CCC(NC(=O)C2(C)Oc3ccccc3NC2=O)CC1
InChIInChI=1S/C16H21N3O3/c1-16(14(20)17-11-7-9-19(2)10-8-11)15(21)18-12-5-3-4-6-13(12)22-16/h3-6,11H,7-10H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyCOJGVGKHTYBANB-UHFFFAOYSA-N
MW303.36 g/mol
LogP0.99
Rot. Bonds2

About 2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide

2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 56686453) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID56686453
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCN1CCC(NC(=O)C2(C)Oc3ccccc3NC2=O)CC1
InChIInChI=1S/C16H21N3O3/c1-16(14(20)17-11-7-9-19(2)10-8-11)15(21)18-12-5-3-4-6-13(12)22-16/h3-6,11H,7-10H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyCOJGVGKHTYBANB-UHFFFAOYSA-N
XLogP0.99
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 56686453) is 2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide is CN1CCC(NC(=O)C2(C)Oc3ccccc3NC2=O)CC1.
What is the InChIKey of 2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is COJGVGKHTYBANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-16(14(20)17-11-7-9-19(2)10-8-11)15(21)18-12-5-3-4-6-13(12)22-16/h3-6,11H,7-10H2,1-2H3,(H,17,20)(H,18,21).
What are the key properties of 2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 303.36 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 56686453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).