2-[(3S)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide

C25H26N2O2 — CID 92710411

IUPAC2-[(3S)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)C[C@H]2COc3ccccc3N2Cc2ccccc2)cc1
InChIInChI=1S/C25H26N2O2/c1-19-11-13-20(14-12-19)16-26-25(28)15-22-18-29-24-10-6-5-9-23(24)27(22)17-21-7-3-2-4-8-21/h2-14,22H,15-18H2,1H3,(H,26,28)/t22-/m0/s1
InChIKeySJAKUCCNZHIOBM-QFIPXVFZSA-N
MW386.50 g/mol
LogP4.47
Rot. Bonds6

About 2-[(3S)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide

2-[(3S)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 92710411) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[(3S)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3S)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID92710411
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name2-[(3S)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)C[C@H]2COc3ccccc3N2Cc2ccccc2)cc1
InChIInChI=1S/C25H26N2O2/c1-19-11-13-20(14-12-19)16-26-25(28)15-22-18-29-24-10-6-5-9-23(24)27(22)17-21-7-3-2-4-8-21/h2-14,22H,15-18H2,1H3,(H,26,28)/t22-/m0/s1
InChIKeySJAKUCCNZHIOBM-QFIPXVFZSA-N
XLogP4.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-(4-methylphenyl)acetamide
CID 53034040
N-(2-methoxyethyl)-2-[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 53077931
N-(2-methoxyethyl)-2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 95996156
N-benzyl-2-(4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl)acetamide
CID 53034093
2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 53077827
2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 95055965
2-(4-benzyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[(4-chlorophenyl)methyl]acetamide
CID 53034046
2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 92746946
N-benzyl-2-(4-benzyl-5,6-dioxomorpholin-3-yl)acetamide
CID 4913572
2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(4-chlorophenyl)acetamide
CID 93065925
2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 97043879
2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-cyclooctylacetamide
CID 53034029

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[(3S)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 92710411) is 2-[(3S)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3S)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(3S)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)C[C@H]2COc3ccccc3N2Cc2ccccc2)cc1.
What is the InChIKey of 2-[(3S)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is SJAKUCCNZHIOBM-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-19-11-13-20(14-12-19)16-26-25(28)15-22-18-29-24-10-6-5-9-23(24)27(22)17-21-7-3-2-4-8-21/h2-14,22H,15-18H2,1H3,(H,26,28)/t22-/m0/s1.
What are the key properties of 2-[(3S)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide?
2-[(3S)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 386.50 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 92710411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).