4-(methylamino)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide

C13H17N3O3 — CID 119704209

IUPAC4-(methylamino)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide
SMILESCNCCCC(=O)Nc1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C13H17N3O3/c1-14-6-2-3-12(17)15-9-4-5-10-11(7-9)19-8-13(18)16-10/h4-5,7,14H,2-3,6,8H2,1H3,(H,15,17)(H,16,18)
InChIKeyOBHMAHDSFLZWPM-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.96
Rot. Bonds5

About 4-(methylamino)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide

4-(methylamino)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide (PubChem CID 119704209) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-(methylamino)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide.

Molecular Properties

Compound Name4-(methylamino)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide
PubChem CID119704209
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name4-(methylamino)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide
SMILESCNCCCC(=O)Nc1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C13H17N3O3/c1-14-6-2-3-12(17)15-9-4-5-10-11(7-9)19-8-13(18)16-10/h4-5,7,14H,2-3,6,8H2,1H3,(H,15,17)(H,16,18)
InChIKeyOBHMAHDSFLZWPM-UHFFFAOYSA-N
XLogP0.96
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide;hydrochloride
CID 119279086
4-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pentanamide
CID 60637259
1-(3-methylbutyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893078
N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]acetamide
CID 121239655
4-cyclohexyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 29357799
4-(4-chloro-3-methylphenoxy)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 51153465
N-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-propan-2-yloxybenzamide
CID 110493154
2-amino-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pentanamide;hydrochloride
CID 119279078
2-(2-nitrophenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 110493138
3,3-dimethyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 24654705
trans-(1R,3R)-2,2-dimethyl-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 95391684
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide
CID 126459378

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide?
The IUPAC name of 4-(methylamino)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide (CID 119704209) is 4-(methylamino)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide.
What is the SMILES notation for 4-(methylamino)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide?
The canonical SMILES for 4-(methylamino)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide is CNCCCC(=O)Nc1ccc2c(c1)OCC(=O)N2.
What is the InChIKey of 4-(methylamino)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide?
The InChIKey is OBHMAHDSFLZWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-14-6-2-3-12(17)15-9-4-5-10-11(7-9)19-8-13(18)16-10/h4-5,7,14H,2-3,6,8H2,1H3,(H,15,17)(H,16,18).
What are the key properties of 4-(methylamino)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide?
4-(methylamino)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide has a molecular weight of 263.30 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide is sourced from PubChem (CID 119704209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).