N-(2-cyanoethyl)-2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide

C15H17N3O4 — CID 82063468

IUPACN-(2-cyanoethyl)-2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
SMILESCC1Oc2ccc(O)cc2N(CC(=O)N(C)CCC#N)C1=O
InChIInChI=1S/C15H17N3O4/c1-10-15(21)18(9-14(20)17(2)7-3-6-16)12-8-11(19)4-5-13(12)22-10/h4-5,8,10,19H,3,7,9H2,1-2H3
InChIKeyGDSJPDNZMHMFSW-UHFFFAOYSA-N
MW303.32 g/mol
LogP0.88
Rot. Bonds4

About N-(2-cyanoethyl)-2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide

N-(2-cyanoethyl)-2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide (PubChem CID 82063468) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
PubChem CID82063468
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC NameN-(2-cyanoethyl)-2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
SMILESCC1Oc2ccc(O)cc2N(CC(=O)N(C)CCC#N)C1=O
InChIInChI=1S/C15H17N3O4/c1-10-15(21)18(9-14(20)17(2)7-3-6-16)12-8-11(19)4-5-13(12)22-10/h4-5,8,10,19H,3,7,9H2,1-2H3
InChIKeyGDSJPDNZMHMFSW-UHFFFAOYSA-N
XLogP0.88
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-butyl-6-hydroxy-2-methyl-1,4-benzoxazin-3-one
CID 82063447
6-hydroxy-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one
CID 82063456
3-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
CID 82142905
N,N-dimethyl-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 95051578
2-(6-acetyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
CID 82019497
6-hydroxy-2-methyl-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 82063465
ethyl 2-[(2S)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 7242054
N-[(2-chlorophenyl)methyl]-N-methyl-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132276
N-(2-cyanoethyl)-N-methyl-2-(4-oxo-1-pyridinyl)acetamide
CID 62880165
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methoxy-N-methylacetamide
CID 84568995
2-methyl-6-(methylamino)-4-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 115234598
(2R)-2,6-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 1431536

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide (CID 82063468) is N-(2-cyanoethyl)-2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide is CC1Oc2ccc(O)cc2N(CC(=O)N(C)CCC#N)C1=O.
What is the InChIKey of N-(2-cyanoethyl)-2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide?
The InChIKey is GDSJPDNZMHMFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-10-15(21)18(9-14(20)17(2)7-3-6-16)12-8-11(19)4-5-13(12)22-10/h4-5,8,10,19H,3,7,9H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide?
N-(2-cyanoethyl)-2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide has a molecular weight of 303.32 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide is sourced from PubChem (CID 82063468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).