2-methyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide

C15H19NO3 — CID 110478514

IUPAC2-methyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide
SMILESCc1ccc2c(c1)C(=O)C(NC(=O)C(C)C)CCO2
InChIInChI=1S/C15H19NO3/c1-9(2)15(18)16-12-6-7-19-13-5-4-10(3)8-11(13)14(12)17/h4-5,8-9,12H,6-7H2,1-3H3,(H,16,18)
InChIKeySIMWCDAMLFTBIX-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.10
Rot. Bonds2

About 2-methyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide

2-methyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide (PubChem CID 110478514) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-methyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide.

Molecular Properties

Compound Name2-methyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide
PubChem CID110478514
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-methyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide
SMILESCc1ccc2c(c1)C(=O)C(NC(=O)C(C)C)CCO2
InChIInChI=1S/C15H19NO3/c1-9(2)15(18)16-12-6-7-19-13-5-4-10(3)8-11(13)14(12)17/h4-5,8-9,12H,6-7H2,1-3H3,(H,16,18)
InChIKeySIMWCDAMLFTBIX-UHFFFAOYSA-N
XLogP2.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide
CID 110479668
N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)pentanamide
CID 110479488
2-amino-N-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide
CID 110478824
2-chloro-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)propanamide
CID 108734122
2-methyl-N-(2-oxooxolan-3-yl)propanamide
CID 23020667
N-[6-(1-hydroxybutyl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropanamide
CID 82171156
2-bromo-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)butanamide
CID 108734108
N-(7-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)butanamide
CID 110478649
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)pentanamide
CID 108757452
2-chloro-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)propanamide
CID 108742262
N-[6-(1-aminobutyl)-3,4-dihydro-2H-chromen-4-yl]-2-methylpropanamide
CID 82174629
3-hydroxy-6-methyl-2,3-dihydrochromen-4-one
CID 67687788

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide?
The IUPAC name of 2-methyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide (CID 110478514) is 2-methyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide.
What is the SMILES notation for 2-methyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide?
The canonical SMILES for 2-methyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide is Cc1ccc2c(c1)C(=O)C(NC(=O)C(C)C)CCO2.
What is the InChIKey of 2-methyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide?
The InChIKey is SIMWCDAMLFTBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-9(2)15(18)16-12-6-7-19-13-5-4-10(3)8-11(13)14(12)17/h4-5,8-9,12H,6-7H2,1-3H3,(H,16,18).
What are the key properties of 2-methyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide?
2-methyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide has a molecular weight of 261.32 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide is sourced from PubChem (CID 110478514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).