N-(1,2-diphenylethyl)-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide

C35H36N2O3 — CID 4286507

IUPACN-(1,2-diphenylethyl)-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide
SMILESCCC(C)(C)c1ccc2c(c1)N(Cc1ccc(C(=O)NC(Cc3ccccc3)c3ccccc3)cc1)C(=O)CO2
InChIInChI=1S/C35H36N2O3/c1-4-35(2,3)29-19-20-32-31(22-29)37(33(38)24-40-32)23-26-15-17-28(18-16-26)34(39)36-30(27-13-9-6-10-14-27)21-25-11-7-5-8-12-25/h5-20,22,30H,4,21,23-24H2,1-3H3,(H,36,39)
InChIKeyXMZTXIBEAHSLLE-UHFFFAOYSA-N
MW532.68 g/mol
LogP7.01
Rot. Bonds9

About N-(1,2-diphenylethyl)-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide

N-(1,2-diphenylethyl)-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide (PubChem CID 4286507) has the molecular formula C35H36N2O3 and a molecular weight of 532.68 g/mol. Its IUPAC name is N-(1,2-diphenylethyl)-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(1,2-diphenylethyl)-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide
PubChem CID4286507
Molecular FormulaC35H36N2O3
Molecular Weight532.68 g/mol
Exact Mass532.27
IUPAC NameN-(1,2-diphenylethyl)-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide
SMILESCCC(C)(C)c1ccc2c(c1)N(Cc1ccc(C(=O)NC(Cc3ccccc3)c3ccccc3)cc1)C(=O)CO2
InChIInChI=1S/C35H36N2O3/c1-4-35(2,3)29-19-20-32-31(22-29)37(33(38)24-40-32)23-26-15-17-28(18-16-26)34(39)36-30(27-13-9-6-10-14-27)21-25-11-7-5-8-12-25/h5-20,22,30H,4,21,23-24H2,1-3H3,(H,36,39)
InChIKeyXMZTXIBEAHSLLE-UHFFFAOYSA-N
XLogP7.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,2-diphenylethyl)-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide?
The IUPAC name of N-(1,2-diphenylethyl)-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide (CID 4286507) is N-(1,2-diphenylethyl)-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide.
What is the SMILES notation for N-(1,2-diphenylethyl)-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide?
The canonical SMILES for N-(1,2-diphenylethyl)-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide is CCC(C)(C)c1ccc2c(c1)N(Cc1ccc(C(=O)NC(Cc3ccccc3)c3ccccc3)cc1)C(=O)CO2.
What is the InChIKey of N-(1,2-diphenylethyl)-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide?
The InChIKey is XMZTXIBEAHSLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O3/c1-4-35(2,3)29-19-20-32-31(22-29)37(33(38)24-40-32)23-26-15-17-28(18-16-26)34(39)36-30(27-13-9-6-10-14-27)21-25-11-7-5-8-12-25/h5-20,22,30H,4,21,23-24H2,1-3H3,(H,36,39).
What are the key properties of N-(1,2-diphenylethyl)-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide?
N-(1,2-diphenylethyl)-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide has a molecular weight of 532.68 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-diphenylethyl)-4-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzamide is sourced from PubChem (CID 4286507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).