4-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]butanenitrile

C14H17N3O2 — CID 115231717

IUPAC4-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]butanenitrile
SMILESCN1C(=O)COc2ccc(CNCCCC#N)cc21
InChIInChI=1S/C14H17N3O2/c1-17-12-8-11(9-16-7-3-2-6-15)4-5-13(12)19-10-14(17)18/h4-5,8,16H,2-3,7,9-10H2,1H3
InChIKeyQUDZYXSEKCNMJM-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.44
Rot. Bonds5

About 4-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]butanenitrile

4-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]butanenitrile (PubChem CID 115231717) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]butanenitrile.

Molecular Properties

Compound Name4-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]butanenitrile
PubChem CID115231717
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name4-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]butanenitrile
SMILESCN1C(=O)COc2ccc(CNCCCC#N)cc21
InChIInChI=1S/C14H17N3O2/c1-17-12-8-11(9-16-7-3-2-6-15)4-5-13(12)19-10-14(17)18/h4-5,8,16H,2-3,7,9-10H2,1H3
InChIKeyQUDZYXSEKCNMJM-UHFFFAOYSA-N
XLogP1.44
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-6-[(3-oxobutylamino)methyl]-1,4-benzoxazin-3-one
CID 115235687
6-[3-(ethylamino)propyl]-4-methyl-1,4-benzoxazin-3-one
CID 96663294
4-methyl-6-[(2-oxopropylamino)methyl]-1,4-benzoxazin-3-one
CID 115234746
6-[2-(aminomethylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
CID 115226078
N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]ethanesulfonamide
CID 110783601
4-methyl-6-[2-(methylamino)butyl]-1,4-benzoxazin-3-one
CID 82254613
N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-2-oxopropanamide
CID 115175658
6-(methylaminomethyl)-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one
CID 115197922
3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanenitrile
CID 82474347
3-cyano-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzamide
CID 110783550
4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]butanenitrile
CID 115231741
N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide
CID 110783605

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]butanenitrile?
The IUPAC name of 4-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]butanenitrile (CID 115231717) is 4-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]butanenitrile.
What is the SMILES notation for 4-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]butanenitrile?
The canonical SMILES for 4-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]butanenitrile is CN1C(=O)COc2ccc(CNCCCC#N)cc21.
What is the InChIKey of 4-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]butanenitrile?
The InChIKey is QUDZYXSEKCNMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-17-12-8-11(9-16-7-3-2-6-15)4-5-13(12)19-10-14(17)18/h4-5,8,16H,2-3,7,9-10H2,1H3.
What are the key properties of 4-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]butanenitrile?
4-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]butanenitrile has a molecular weight of 259.31 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]butanenitrile is sourced from PubChem (CID 115231717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).