2,2-dimethyl-N-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-2-yl]propanamide

C18H26N2O3 — CID 136580137

IUPAC2,2-dimethyl-N-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-2-yl]propanamide
SMILESCC(NC(=O)C(C)(C)C)C(=O)NC1CCCOc2ccccc21
InChIInChI=1S/C18H26N2O3/c1-12(19-17(22)18(2,3)4)16(21)20-14-9-7-11-23-15-10-6-5-8-13(14)15/h5-6,8,10,12,14H,7,9,11H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyHBPFLNCQVQYXCF-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.57
Rot. Bonds3

About 2,2-dimethyl-N-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-2-yl]propanamide

2,2-dimethyl-N-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-2-yl]propanamide (PubChem CID 136580137) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2,2-dimethyl-N-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-2-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-2-yl]propanamide
PubChem CID136580137
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name2,2-dimethyl-N-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-2-yl]propanamide
SMILESCC(NC(=O)C(C)(C)C)C(=O)NC1CCCOc2ccccc21
InChIInChI=1S/C18H26N2O3/c1-12(19-17(22)18(2,3)4)16(21)20-14-9-7-11-23-15-10-6-5-8-13(14)15/h5-6,8,10,12,14H,7,9,11H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyHBPFLNCQVQYXCF-UHFFFAOYSA-N
XLogP2.57
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethyl-N-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-2-yl]propanamide with MolForge

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Related Compounds

(2S)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95280877
(2R)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95280878
(2S)-2-methyl-3-[(S)-methylsulfinyl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 125419486
3-amino-2-methyl-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
CID 119761013
2-acetamido-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanamide
CID 18115199
2-amino-2-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide;hydrochloride
CID 119310398
(2R)-2-(2-ethoxyethoxy)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95282629
3-propan-2-yloxy-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95280912
3-hydroxy-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide
CID 110025166
(2S)-2-bromo-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide
CID 93300419
(2S)-2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide
CID 93300423
2-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanamide
CID 43244721

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-2-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-2-yl]propanamide (CID 136580137) is 2,2-dimethyl-N-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-2-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-2-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-2-yl]propanamide is CC(NC(=O)C(C)(C)C)C(=O)NC1CCCOc2ccccc21.
What is the InChIKey of 2,2-dimethyl-N-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-2-yl]propanamide?
The InChIKey is HBPFLNCQVQYXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-12(19-17(22)18(2,3)4)16(21)20-14-9-7-11-23-15-10-6-5-8-13(14)15/h5-6,8,10,12,14H,7,9,11H2,1-4H3,(H,19,22)(H,20,21).
What are the key properties of 2,2-dimethyl-N-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-2-yl]propanamide?
2,2-dimethyl-N-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-2-yl]propanamide has a molecular weight of 318.42 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-2-yl]propanamide is sourced from PubChem (CID 136580137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).