3-hydroxy-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide

C20H23NO3 — CID 110025166

IUPAC3-hydroxy-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide
SMILESCC(O)(CC(=O)NC1CCCOc2ccccc21)c1ccccc1
InChIInChI=1S/C20H23NO3/c1-20(23,15-8-3-2-4-9-15)14-19(22)21-17-11-7-13-24-18-12-6-5-10-16(17)18/h2-6,8-10,12,17,23H,7,11,13-14H2,1H3,(H,21,22)
InChIKeyLWHFPGSGVSILNQ-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.31
Rot. Bonds4

About 3-hydroxy-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide

3-hydroxy-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide (PubChem CID 110025166) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-hydroxy-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide.

Molecular Properties

Compound Name3-hydroxy-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide
PubChem CID110025166
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name3-hydroxy-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide
SMILESCC(O)(CC(=O)NC1CCCOc2ccccc21)c1ccccc1
InChIInChI=1S/C20H23NO3/c1-20(23,15-8-3-2-4-9-15)14-19(22)21-17-11-7-13-24-18-12-6-5-10-16(17)18/h2-6,8-10,12,17,23H,7,11,13-14H2,1H3,(H,21,22)
InChIKeyLWHFPGSGVSILNQ-UHFFFAOYSA-N
XLogP3.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.31
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
1-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
CID 97019949
2-(3-hydroxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
CID 138998260
2-[(1R)-cyclopent-2-en-1-yl]-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
CID 95278359
2-[(1S)-cyclopent-2-en-1-yl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
CID 95278358
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
N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)cyclohexanecarboxamide
CID 110471677
N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1H-1,2,4-triazol-5-yl)acetamide
CID 127266589
1-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
CID 99809107

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide?
The IUPAC name of 3-hydroxy-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide (CID 110025166) is 3-hydroxy-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide.
What is the SMILES notation for 3-hydroxy-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide?
The canonical SMILES for 3-hydroxy-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide is CC(O)(CC(=O)NC1CCCOc2ccccc21)c1ccccc1.
What is the InChIKey of 3-hydroxy-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide?
The InChIKey is LWHFPGSGVSILNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-20(23,15-8-3-2-4-9-15)14-19(22)21-17-11-7-13-24-18-12-6-5-10-16(17)18/h2-6,8-10,12,17,23H,7,11,13-14H2,1H3,(H,21,22).
What are the key properties of 3-hydroxy-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide?
3-hydroxy-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide has a molecular weight of 325.41 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide is sourced from PubChem (CID 110025166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).