(2R)-2-(2-ethoxyethoxy)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide

C17H25NO4 — CID 95282629

IUPAC(2R)-2-(2-ethoxyethoxy)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
SMILESCCOCCO[C@H](C)C(=O)N[C@H]1CCCOc2ccccc21
InChIInChI=1S/C17H25NO4/c1-3-20-11-12-21-13(2)17(19)18-15-8-6-10-22-16-9-5-4-7-14(15)16/h4-5,7,9,13,15H,3,6,8,10-12H2,1-2H3,(H,18,19)/t13-,15+/m1/s1
InChIKeySUDBYTLPGXCXCU-HIFRSBDPSA-N
MW307.39 g/mol
LogP2.46
Rot. Bonds7

About (2R)-2-(2-ethoxyethoxy)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide

(2R)-2-(2-ethoxyethoxy)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide (PubChem CID 95282629) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is (2R)-2-(2-ethoxyethoxy)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-(2-ethoxyethoxy)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
PubChem CID95282629
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(2R)-2-(2-ethoxyethoxy)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
SMILESCCOCCO[C@H](C)C(=O)N[C@H]1CCCOc2ccccc21
InChIInChI=1S/C17H25NO4/c1-3-20-11-12-21-13(2)17(19)18-15-8-6-10-22-16-9-5-4-7-14(15)16/h4-5,7,9,13,15H,3,6,8,10-12H2,1-2H3,(H,18,19)/t13-,15+/m1/s1
InChIKeySUDBYTLPGXCXCU-HIFRSBDPSA-N
XLogP2.46
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-propan-2-yloxy-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95280912
(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
N-(3,4-dihydro-2H-chromen-4-yl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 43077858
(2S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]propanamide
CID 98755667
(2S)-2-methyl-3-[(S)-methylsulfinyl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 125419486
2-ethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide
CID 126787171
2,2-dimethyl-N-[1-oxo-1-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-2-yl]propanamide
CID 136580137
3-amino-2-methyl-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
CID 119761013
N-(3,4-dihydro-2H-chromen-4-yl)-2-(4-phenylphenoxy)propanamide
CID 46421464
(2R)-N-[(1R,2S)-2-(2-chlorophenyl)cyclopropyl]-2-(2-ethoxyethoxy)propanamide
CID 124826238
(2R)-2-(2-ethoxyethoxy)-N-[(3R)-2-oxoazepan-3-yl]propanamide
CID 94646376

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-ethoxyethoxy)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide?
The IUPAC name of (2R)-2-(2-ethoxyethoxy)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide (CID 95282629) is (2R)-2-(2-ethoxyethoxy)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide.
What is the SMILES notation for (2R)-2-(2-ethoxyethoxy)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide?
The canonical SMILES for (2R)-2-(2-ethoxyethoxy)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide is CCOCCO[C@H](C)C(=O)N[C@H]1CCCOc2ccccc21.
What is the InChIKey of (2R)-2-(2-ethoxyethoxy)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide?
The InChIKey is SUDBYTLPGXCXCU-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H25NO4/c1-3-20-11-12-21-13(2)17(19)18-15-8-6-10-22-16-9-5-4-7-14(15)16/h4-5,7,9,13,15H,3,6,8,10-12H2,1-2H3,(H,18,19)/t13-,15+/m1/s1.
What are the key properties of (2R)-2-(2-ethoxyethoxy)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide?
(2R)-2-(2-ethoxyethoxy)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide has a molecular weight of 307.39 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-ethoxyethoxy)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide is sourced from PubChem (CID 95282629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).