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

C14H20ClN3O3 — CID 119694614

IUPAC3-amino-2,2-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide;hydrochloride
SMILESCC1Oc2ccc(NC(=O)C(C)(C)CN)cc2NC1=O.Cl
InChIInChI=1S/C14H19N3O3.ClH/c1-8-12(18)17-10-6-9(4-5-11(10)20-8)16-13(19)14(2,3)7-15;/h4-6,8H,7,15H2,1-3H3,(H,16,19)(H,17,18);1H
InChIKeyLKTAXWWTWXTTCZ-UHFFFAOYSA-N
MW313.79 g/mol
LogP1.75
Rot. Bonds3

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

3-amino-2,2-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide;hydrochloride (PubChem CID 119694614) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is 3-amino-2,2-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-2,2-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide;hydrochloride
PubChem CID119694614
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name3-amino-2,2-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide;hydrochloride
SMILESCC1Oc2ccc(NC(=O)C(C)(C)CN)cc2NC1=O.Cl
InChIInChI=1S/C14H19N3O3.ClH/c1-8-12(18)17-10-6-9(4-5-11(10)20-8)16-13(19)14(2,3)7-15;/h4-6,8H,7,15H2,1-3H3,(H,16,19)(H,17,18);1H
InChIKeyLKTAXWWTWXTTCZ-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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Frequently Asked Questions

What is the IUPAC name of 3-amino-2,2-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide;hydrochloride?
The IUPAC name of 3-amino-2,2-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide;hydrochloride (CID 119694614) is 3-amino-2,2-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide;hydrochloride.
What is the SMILES notation for 3-amino-2,2-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide;hydrochloride?
The canonical SMILES for 3-amino-2,2-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide;hydrochloride is CC1Oc2ccc(NC(=O)C(C)(C)CN)cc2NC1=O.Cl.
What is the InChIKey of 3-amino-2,2-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide;hydrochloride?
The InChIKey is LKTAXWWTWXTTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3.ClH/c1-8-12(18)17-10-6-9(4-5-11(10)20-8)16-13(19)14(2,3)7-15;/h4-6,8H,7,15H2,1-3H3,(H,16,19)(H,17,18);1H.
What are the key properties of 3-amino-2,2-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide;hydrochloride?
3-amino-2,2-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide;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 3-amino-2,2-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide;hydrochloride is sourced from PubChem (CID 119694614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).