2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-cyclooctylacetamide

C25H32N2O2 — CID 53034029

IUPAC2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-cyclooctylacetamide
SMILESO=C(CC1COc2ccccc2N1Cc1ccccc1)NC1CCCCCCC1
InChIInChI=1S/C25H32N2O2/c28-25(26-21-13-7-2-1-3-8-14-21)17-22-19-29-24-16-10-9-15-23(24)27(22)18-20-11-5-4-6-12-20/h4-6,9-12,15-16,21-22H,1-3,7-8,13-14,17-19H2,(H,26,28)
InChIKeyMESKRDUFAKIXRP-UHFFFAOYSA-N
MW392.54 g/mol
LogP5.07
Rot. Bonds5

About 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-cyclooctylacetamide

2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-cyclooctylacetamide (PubChem CID 53034029) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-cyclooctylacetamide.

Molecular Properties

Compound Name2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-cyclooctylacetamide
PubChem CID53034029
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-cyclooctylacetamide
SMILESO=C(CC1COc2ccccc2N1Cc1ccccc1)NC1CCCCCCC1
InChIInChI=1S/C25H32N2O2/c28-25(26-21-13-7-2-1-3-8-14-21)17-22-19-29-24-16-10-9-15-23(24)27(22)18-20-11-5-4-6-12-20/h4-6,9-12,15-16,21-22H,1-3,7-8,13-14,17-19H2,(H,26,28)
InChIKeyMESKRDUFAKIXRP-UHFFFAOYSA-N
XLogP5.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cycloheptylacetamide
CID 95055807
2-[(3R)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide
CID 95055889
2-[(3S)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide
CID 95055888
2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(4-chlorophenyl)acetamide
CID 93065925
2-[(3S)-6-chloro-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide
CID 95055925
2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-(4-methylphenyl)acetamide
CID 53034040
2-[(3S)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 92710411
2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 97043879
2-(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-cycloheptylacetamide
CID 53034082
2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 53077827
N-benzyl-2-(4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl)acetamide
CID 53034093
2-[(3R)-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-prop-2-enylacetamide
CID 95055991

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-cyclooctylacetamide?
The IUPAC name of 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-cyclooctylacetamide (CID 53034029) is 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-cyclooctylacetamide.
What is the SMILES notation for 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-cyclooctylacetamide?
The canonical SMILES for 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-cyclooctylacetamide is O=C(CC1COc2ccccc2N1Cc1ccccc1)NC1CCCCCCC1.
What is the InChIKey of 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-cyclooctylacetamide?
The InChIKey is MESKRDUFAKIXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2/c28-25(26-21-13-7-2-1-3-8-14-21)17-22-19-29-24-16-10-9-15-23(24)27(22)18-20-11-5-4-6-12-20/h4-6,9-12,15-16,21-22H,1-3,7-8,13-14,17-19H2,(H,26,28).
What are the key properties of 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-cyclooctylacetamide?
2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-cyclooctylacetamide has a molecular weight of 392.54 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-cyclooctylacetamide is sourced from PubChem (CID 53034029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).