2-(3-hydroxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide

C19H21NO3 — CID 138998260

IUPAC2-(3-hydroxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
SMILESCc1ccc(CC(=O)NC2CCCOc3ccccc32)cc1O
InChIInChI=1S/C19H21NO3/c1-13-8-9-14(11-17(13)21)12-19(22)20-16-6-4-10-23-18-7-3-2-5-15(16)18/h2-3,5,7-9,11,16,21H,4,6,10,12H2,1H3,(H,20,22)
InChIKeyNFQUJHJTVNLLTE-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.27
Rot. Bonds3

About 2-(3-hydroxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide

2-(3-hydroxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide (PubChem CID 138998260) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-(3-hydroxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide.

Molecular Properties

Compound Name2-(3-hydroxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
PubChem CID138998260
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name2-(3-hydroxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
SMILESCc1ccc(CC(=O)NC2CCCOc3ccccc32)cc1O
InChIInChI=1S/C19H21NO3/c1-13-8-9-14(11-17(13)21)12-19(22)20-16-6-4-10-23-18-7-3-2-5-15(16)18/h2-3,5,7-9,11,16,21H,4,6,10,12H2,1H3,(H,20,22)
InChIKeyNFQUJHJTVNLLTE-UHFFFAOYSA-N
XLogP3.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
CID 19694270
3-(methylcarbamoylamino)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 125143725
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
2-ethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide
CID 126787171
N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1H-1,2,4-triazol-5-yl)acetamide
CID 127266589
2-[(1S)-cyclopent-2-en-1-yl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
CID 95278358
2-[(1R)-cyclopent-2-en-1-yl]-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
CID 95278359
N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(3-hydroxyphenyl)acetamide
CID 86783678
2-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
CID 158824127
2-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
CID 158824128
1-(2-hydroxyethyl)-1-propyl-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 110913072

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide?
The IUPAC name of 2-(3-hydroxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide (CID 138998260) is 2-(3-hydroxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide.
What is the SMILES notation for 2-(3-hydroxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide?
The canonical SMILES for 2-(3-hydroxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide is Cc1ccc(CC(=O)NC2CCCOc3ccccc32)cc1O.
What is the InChIKey of 2-(3-hydroxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide?
The InChIKey is NFQUJHJTVNLLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-13-8-9-14(11-17(13)21)12-19(22)20-16-6-4-10-23-18-7-3-2-5-15(16)18/h2-3,5,7-9,11,16,21H,4,6,10,12H2,1H3,(H,20,22).
What are the key properties of 2-(3-hydroxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide?
2-(3-hydroxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide has a molecular weight of 311.38 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide is sourced from PubChem (CID 138998260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).