2,2-dimethyl-N-(9-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide

C16H21NO3 — CID 110479669

IUPAC2,2-dimethyl-N-(9-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide
SMILESCc1cccc2c1OCCC(NC(=O)C(C)(C)C)C2=O
InChIInChI=1S/C16H21NO3/c1-10-6-5-7-11-13(18)12(8-9-20-14(10)11)17-15(19)16(2,3)4/h5-7,12H,8-9H2,1-4H3,(H,17,19)
InChIKeyRWWVIQWJLXJTCL-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.49
Rot. Bonds1

About 2,2-dimethyl-N-(9-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide

2,2-dimethyl-N-(9-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide (PubChem CID 110479669) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2,2-dimethyl-N-(9-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(9-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide
PubChem CID110479669
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2,2-dimethyl-N-(9-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide
SMILESCc1cccc2c1OCCC(NC(=O)C(C)(C)C)C2=O
InChIInChI=1S/C16H21NO3/c1-10-6-5-7-11-13(18)12(8-9-20-14(10)11)17-15(19)16(2,3)4/h5-7,12H,8-9H2,1-4H3,(H,17,19)
InChIKeyRWWVIQWJLXJTCL-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

3-methoxy-N-(9-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide
CID 110480512
2,2-dimethyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide
CID 110479668
ethyl N-(9-fluoro-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)carbamate
CID 110479329
N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2,2-dimethylpropanamide
CID 110751259
2-amino-N-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide
CID 110478824
N-[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]-2-(3-methyl-2-oxo-1-pyridinyl)acetamide
CID 126774817
1-(2,2-difluoroethyl)-3-[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]urea
CID 86807127
ethyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate
CID 70121974
2-methyl-N-(7-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide
CID 110478514
3-amino-2,2,3-trimethyl-N-(2-oxooxolan-3-yl)butanamide
CID 142101132
1-(3,4-dihydro-2H-chromen-4-yl)-3-(2,6-dimethylphenyl)urea
CID 110866349
(4S)-8-methyl-3,4-dihydro-2H-chromen-4-ol
CID 15420539

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(9-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide?
The IUPAC name of 2,2-dimethyl-N-(9-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide (CID 110479669) is 2,2-dimethyl-N-(9-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide.
What is the SMILES notation for 2,2-dimethyl-N-(9-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide?
The canonical SMILES for 2,2-dimethyl-N-(9-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide is Cc1cccc2c1OCCC(NC(=O)C(C)(C)C)C2=O.
What is the InChIKey of 2,2-dimethyl-N-(9-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide?
The InChIKey is RWWVIQWJLXJTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10-6-5-7-11-13(18)12(8-9-20-14(10)11)17-15(19)16(2,3)4/h5-7,12H,8-9H2,1-4H3,(H,17,19).
What are the key properties of 2,2-dimethyl-N-(9-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide?
2,2-dimethyl-N-(9-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-(9-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide is sourced from PubChem (CID 110479669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).