2-amino-3-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride

C14H20ClN3O3 — CID 119273978

IUPAC2-amino-3-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride
SMILESCC1Oc2ccc(NC(=O)C(N)C(C)C)cc2NC1=O.Cl
InChIInChI=1S/C14H19N3O3.ClH/c1-7(2)12(15)14(19)16-9-4-5-11-10(6-9)17-13(18)8(3)20-11;/h4-8,12H,15H2,1-3H3,(H,16,19)(H,17,18);1H
InChIKeyZCWYHWLKMQACMW-UHFFFAOYSA-N
MW313.79 g/mol
LogP1.75
Rot. Bonds3

About 2-amino-3-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride

2-amino-3-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride (PubChem CID 119273978) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is 2-amino-3-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-3-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride
PubChem CID119273978
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name2-amino-3-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride
SMILESCC1Oc2ccc(NC(=O)C(N)C(C)C)cc2NC1=O.Cl
InChIInChI=1S/C14H19N3O3.ClH/c1-7(2)12(15)14(19)16-9-4-5-11-10(6-9)17-13(18)8(3)20-11;/h4-8,12H,15H2,1-3H3,(H,16,19)(H,17,18);1H
InChIKeyZCWYHWLKMQACMW-UHFFFAOYSA-N
XLogP1.75
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide;hydrochloride
CID 119273967
(2R)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide
CID 104907196
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
(2S)-2-(4-chlorophenyl)-3-methyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]butanamide
CID 9145300
3-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-piperidin-1-ylbutanamide
CID 47074811
4-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride
CID 119273981
4-[[(2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]amino]benzamide
CID 25356773
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-(propan-2-ylamino)acetamide
CID 60843067
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 42506170
(2R)-2-imidazol-1-yl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 92583155
3-amino-2,2-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide;hydrochloride
CID 119694614
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[methyl(propan-2-yl)amino]acetamide
CID 94176787

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride?
The IUPAC name of 2-amino-3-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride (CID 119273978) is 2-amino-3-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride.
What is the SMILES notation for 2-amino-3-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride?
The canonical SMILES for 2-amino-3-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride is CC1Oc2ccc(NC(=O)C(N)C(C)C)cc2NC1=O.Cl.
What is the InChIKey of 2-amino-3-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride?
The InChIKey is ZCWYHWLKMQACMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3.ClH/c1-7(2)12(15)14(19)16-9-4-5-11-10(6-9)17-13(18)8(3)20-11;/h4-8,12H,15H2,1-3H3,(H,16,19)(H,17,18);1H.
What are the key properties of 2-amino-3-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride?
2-amino-3-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride has a molecular weight of 313.79 g/mol, XLogP of 1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride is sourced from PubChem (CID 119273978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).