2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide

C13H16ClN3O3 — CID 43705148

IUPAC2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide
SMILESCC(C)C(N)C(=O)Nc1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C13H16ClN3O3/c1-6(2)12(15)13(19)17-8-4-10-9(3-7(8)14)16-11(18)5-20-10/h3-4,6,12H,5,15H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyKEHXKANRCPTFGL-UHFFFAOYSA-N
MW297.74 g/mol
LogP1.59
Rot. Bonds3

About 2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide

2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide (PubChem CID 43705148) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide.

Molecular Properties

Compound Name2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide
PubChem CID43705148
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide
SMILESCC(C)C(N)C(=O)Nc1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C13H16ClN3O3/c1-6(2)12(15)13(19)17-8-4-10-9(3-7(8)14)16-11(18)5-20-10/h3-4,6,12H,5,15H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyKEHXKANRCPTFGL-UHFFFAOYSA-N
XLogP1.59
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide;hydrochloride
CID 119288721
2-bromo-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide
CID 107903711
2-(aminomethyl)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)pentanamide
CID 65224903
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 43705147
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(methylamino)acetamide
CID 43705165
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-ethylbutanamide
CID 79813771
7-(1-aminopropan-2-ylamino)-6-chloro-4H-1,4-benzoxazin-3-one
CID 103388297
2-(4-chloro-2-methylphenoxy)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide
CID 43064268
(E)-4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-4-oxobut-2-enoic acid
CID 60941243
1-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-hexylurea
CID 47033887
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-piperidin-4-ylbutanamide
CID 119722257
2-(azetidin-3-yl)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 64617792

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide?
The IUPAC name of 2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide (CID 43705148) is 2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide.
What is the SMILES notation for 2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide?
The canonical SMILES for 2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide is CC(C)C(N)C(=O)Nc1cc2c(cc1Cl)NC(=O)CO2.
What is the InChIKey of 2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide?
The InChIKey is KEHXKANRCPTFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c1-6(2)12(15)13(19)17-8-4-10-9(3-7(8)14)16-11(18)5-20-10/h3-4,6,12H,5,15H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of 2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide?
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide has a molecular weight of 297.74 g/mol, XLogP of 1.59, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide is sourced from PubChem (CID 43705148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).