N-(3-methylbutyl)-4-(3-oxo-1,4-benzoxazin-4-yl)butanamide

C17H24N2O3 — CID 42787992

IUPACN-(3-methylbutyl)-4-(3-oxo-1,4-benzoxazin-4-yl)butanamide
SMILESCC(C)CCNC(=O)CCCN1C(=O)COc2ccccc21
InChIInChI=1S/C17H24N2O3/c1-13(2)9-10-18-16(20)8-5-11-19-14-6-3-4-7-15(14)22-12-17(19)21/h3-4,6-7,13H,5,8-12H2,1-2H3,(H,18,20)
InChIKeyYEKDRCFDBAXGPL-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.35
Rot. Bonds7

About N-(3-methylbutyl)-4-(3-oxo-1,4-benzoxazin-4-yl)butanamide

N-(3-methylbutyl)-4-(3-oxo-1,4-benzoxazin-4-yl)butanamide (PubChem CID 42787992) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is N-(3-methylbutyl)-4-(3-oxo-1,4-benzoxazin-4-yl)butanamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-4-(3-oxo-1,4-benzoxazin-4-yl)butanamide
PubChem CID42787992
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC NameN-(3-methylbutyl)-4-(3-oxo-1,4-benzoxazin-4-yl)butanamide
SMILESCC(C)CCNC(=O)CCCN1C(=O)COc2ccccc21
InChIInChI=1S/C17H24N2O3/c1-13(2)9-10-18-16(20)8-5-11-19-14-6-3-4-7-15(14)22-12-17(19)21/h3-4,6-7,13H,5,8-12H2,1-2H3,(H,18,20)
InChIKeyYEKDRCFDBAXGPL-UHFFFAOYSA-N
XLogP2.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylbutanamide
CID 42787969
1-(3-methylbutyl)-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea
CID 9150470
4-(3-oxo-1,4-benzoxazin-4-yl)-N-(4-phenylbutan-2-yl)butanamide
CID 4653840
2-(methylamino)-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]acetamide;hydrochloride
CID 119800548
N-(3-methylbutan-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46651113
4-(3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 7442942
N-[(2S)-6-methylheptan-2-yl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 26362101
4-[3-oxo-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]propyl]benzoic acid
CID 119186371
N-(3-cyclopentylpropyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 38857092
N-(2-morpholin-4-ylethyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 3240979
N-[2-(azepan-1-ium-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 3551660
(2S)-2-amino-3,3-dimethyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]butanamide
CID 119800555

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-4-(3-oxo-1,4-benzoxazin-4-yl)butanamide?
The IUPAC name of N-(3-methylbutyl)-4-(3-oxo-1,4-benzoxazin-4-yl)butanamide (CID 42787992) is N-(3-methylbutyl)-4-(3-oxo-1,4-benzoxazin-4-yl)butanamide.
What is the SMILES notation for N-(3-methylbutyl)-4-(3-oxo-1,4-benzoxazin-4-yl)butanamide?
The canonical SMILES for N-(3-methylbutyl)-4-(3-oxo-1,4-benzoxazin-4-yl)butanamide is CC(C)CCNC(=O)CCCN1C(=O)COc2ccccc21.
What is the InChIKey of N-(3-methylbutyl)-4-(3-oxo-1,4-benzoxazin-4-yl)butanamide?
The InChIKey is YEKDRCFDBAXGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-13(2)9-10-18-16(20)8-5-11-19-14-6-3-4-7-15(14)22-12-17(19)21/h3-4,6-7,13H,5,8-12H2,1-2H3,(H,18,20).
What are the key properties of N-(3-methylbutyl)-4-(3-oxo-1,4-benzoxazin-4-yl)butanamide?
N-(3-methylbutyl)-4-(3-oxo-1,4-benzoxazin-4-yl)butanamide has a molecular weight of 304.39 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-4-(3-oxo-1,4-benzoxazin-4-yl)butanamide is sourced from PubChem (CID 42787992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).