4-(cyanomethyl)-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide

C18H23N3O3 — CID 3223070

IUPAC4-(cyanomethyl)-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCCC(C)(C)NC(=O)c1ccc2c(c1)N(CC#N)C(=O)C(C)(C)O2
InChIInChI=1S/C18H23N3O3/c1-6-17(2,3)20-15(22)12-7-8-14-13(11-12)21(10-9-19)16(23)18(4,5)24-14/h7-8,11H,6,10H2,1-5H3,(H,20,22)
InChIKeyONHLCADVFNXWEX-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.63
Rot. Bonds4

About 4-(cyanomethyl)-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide

4-(cyanomethyl)-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide (PubChem CID 3223070) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-(cyanomethyl)-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name4-(cyanomethyl)-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide
PubChem CID3223070
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name4-(cyanomethyl)-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCCC(C)(C)NC(=O)c1ccc2c(c1)N(CC#N)C(=O)C(C)(C)O2
InChIInChI=1S/C18H23N3O3/c1-6-17(2,3)20-15(22)12-7-8-14-13(11-12)21(10-9-19)16(23)18(4,5)24-14/h7-8,11H,6,10H2,1-5H3,(H,20,22)
InChIKeyONHLCADVFNXWEX-UHFFFAOYSA-N
XLogP2.63
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 4-(cyanomethyl)-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide (CID 3223070) is 4-(cyanomethyl)-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 4-(cyanomethyl)-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 4-(cyanomethyl)-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide is CCC(C)(C)NC(=O)c1ccc2c(c1)N(CC#N)C(=O)C(C)(C)O2.
What is the InChIKey of 4-(cyanomethyl)-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide?
The InChIKey is ONHLCADVFNXWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-6-17(2,3)20-15(22)12-7-8-14-13(11-12)21(10-9-19)16(23)18(4,5)24-14/h7-8,11H,6,10H2,1-5H3,(H,20,22).
What are the key properties of 4-(cyanomethyl)-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide?
4-(cyanomethyl)-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 3223070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).