2-[(3S)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide

C23H28N2O2 — CID 95055888

IUPAC2-[(3S)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide
SMILESCc1ccc2c(c1)OC[C@H](CC(=O)NC1CCCC1)N2Cc1ccccc1
InChIInChI=1S/C23H28N2O2/c1-17-11-12-21-22(13-17)27-16-20(14-23(26)24-19-9-5-6-10-19)25(21)15-18-7-3-2-4-8-18/h2-4,7-8,11-13,19-20H,5-6,9-10,14-16H2,1H3,(H,24,26)/t20-/m0/s1
InChIKeyVGYBROLZJMLEAZ-FQEVSTJZSA-N
MW364.49 g/mol
LogP4.21
Rot. Bonds5

About 2-[(3S)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide

2-[(3S)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide (PubChem CID 95055888) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-[(3S)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-[(3S)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide
PubChem CID95055888
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name2-[(3S)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide
SMILESCc1ccc2c(c1)OC[C@H](CC(=O)NC1CCCC1)N2Cc1ccccc1
InChIInChI=1S/C23H28N2O2/c1-17-11-12-21-22(13-17)27-16-20(14-23(26)24-19-9-5-6-10-19)25(21)15-18-7-3-2-4-8-18/h2-4,7-8,11-13,19-20H,5-6,9-10,14-16H2,1H3,(H,24,26)/t20-/m0/s1
InChIKeyVGYBROLZJMLEAZ-FQEVSTJZSA-N
XLogP4.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide
CID 95055889
2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-cyclooctylacetamide
CID 53034029
2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cycloheptylacetamide
CID 95055807
2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 53034079
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-[(3S)-6-chloro-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide
CID 95055925
2-(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-cycloheptylacetamide
CID 53034082
ethyl 2-[(3S)-4-benzyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
CID 92750204
2-(4-benzyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[(4-chlorophenyl)methyl]acetamide
CID 53034046
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide?
The IUPAC name of 2-[(3S)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide (CID 95055888) is 2-[(3S)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide.
What is the SMILES notation for 2-[(3S)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide?
The canonical SMILES for 2-[(3S)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide is Cc1ccc2c(c1)OC[C@H](CC(=O)NC1CCCC1)N2Cc1ccccc1.
What is the InChIKey of 2-[(3S)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide?
The InChIKey is VGYBROLZJMLEAZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-17-11-12-21-22(13-17)27-16-20(14-23(26)24-19-9-5-6-10-19)25(21)15-18-7-3-2-4-8-18/h2-4,7-8,11-13,19-20H,5-6,9-10,14-16H2,1H3,(H,24,26)/t20-/m0/s1.
What are the key properties of 2-[(3S)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide?
2-[(3S)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide has a molecular weight of 364.49 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide is sourced from PubChem (CID 95055888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).