2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide

C26H32N2O2 — CID 53034079

IUPAC2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESCc1ccc2c(c1)OCC(CC(=O)NCCC1=CCCCC1)N2Cc1ccccc1
InChIInChI=1S/C26H32N2O2/c1-20-12-13-24-25(16-20)30-19-23(28(24)18-22-10-6-3-7-11-22)17-26(29)27-15-14-21-8-4-2-5-9-21/h3,6-8,10-13,16,23H,2,4-5,9,14-15,17-19H2,1H3,(H,27,29)
InChIKeyKPYIUXCSXZBMDK-UHFFFAOYSA-N
MW404.55 g/mol
LogP5.16
Rot. Bonds7

About 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide

2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide (PubChem CID 53034079) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
PubChem CID53034079
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESCc1ccc2c(c1)OCC(CC(=O)NCCC1=CCCCC1)N2Cc1ccccc1
InChIInChI=1S/C26H32N2O2/c1-20-12-13-24-25(16-20)30-19-23(28(24)18-22-10-6-3-7-11-22)17-26(29)27-15-14-21-8-4-2-5-9-21/h3,6-8,10-13,16,23H,2,4-5,9,14-15,17-19H2,1H3,(H,27,29)
InChIKeyKPYIUXCSXZBMDK-UHFFFAOYSA-N
XLogP5.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The IUPAC name of 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide (CID 53034079) is 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The canonical SMILES for 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide is Cc1ccc2c(c1)OCC(CC(=O)NCCC1=CCCCC1)N2Cc1ccccc1.
What is the InChIKey of 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The InChIKey is KPYIUXCSXZBMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-20-12-13-24-25(16-20)30-19-23(28(24)18-22-10-6-3-7-11-22)17-26(29)27-15-14-21-8-4-2-5-9-21/h3,6-8,10-13,16,23H,2,4-5,9,14-15,17-19H2,1H3,(H,27,29).
What are the key properties of 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide has a molecular weight of 404.55 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide is sourced from PubChem (CID 53034079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).