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

C16H21NO3 — CID 110479668

IUPAC2,2-dimethyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide
SMILESCc1ccc2c(c1)C(=O)C(NC(=O)C(C)(C)C)CCO2
InChIInChI=1S/C16H21NO3/c1-10-5-6-13-11(9-10)14(18)12(7-8-20-13)17-15(19)16(2,3)4/h5-6,9,12H,7-8H2,1-4H3,(H,17,19)
InChIKeyDZQJRDPZENCOJJ-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.49
Rot. Bonds1

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

2,2-dimethyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide (PubChem CID 110479668) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2,2-dimethyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide
PubChem CID110479668
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2,2-dimethyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide
SMILESCc1ccc2c(c1)C(=O)C(NC(=O)C(C)(C)C)CCO2
InChIInChI=1S/C16H21NO3/c1-10-5-6-13-11(9-10)14(18)12(7-8-20-13)17-15(19)16(2,3)4/h5-6,9,12H,7-8H2,1-4H3,(H,17,19)
InChIKeyDZQJRDPZENCOJJ-UHFFFAOYSA-N
XLogP2.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide
CID 110478514
N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)pentanamide
CID 110479488
2,2-dimethyl-N-(9-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide
CID 110479669
N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2,2-dimethylpropanamide
CID 110751259
2,2,2-trichloro-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)acetamide
CID 108734077
N-(7-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)butanamide
CID 110478649
3-hydroxy-6-methyl-2,3-dihydrochromen-4-one
CID 67687788
4-amino-N-(7-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)butanamide
CID 110479945
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-bromo-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)butanamide
CID 108734108
(1aS,7aS)-5-methyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid
CID 98468909

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide?
The IUPAC name of 2,2-dimethyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide (CID 110479668) is 2,2-dimethyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide.
What is the SMILES notation for 2,2-dimethyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide?
The canonical SMILES for 2,2-dimethyl-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)C)CCO2.
What is the InChIKey of 2,2-dimethyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide?
The InChIKey is DZQJRDPZENCOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10-5-6-13-11(9-10)14(18)12(7-8-20-13)17-15(19)16(2,3)4/h5-6,9,12H,7-8H2,1-4H3,(H,17,19).
What are the key properties of 2,2-dimethyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide?
2,2-dimethyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide has a molecular weight of 275.35 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide is sourced from PubChem (CID 110479668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).