N-ethyl-4-[4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]benzamide

C23H28N4O3 — CID 66717241

IUPACN-ethyl-4-[4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]benzamide
SMILESCCNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)[C@@H](C)O4)CC2)cc1
InChIInChI=1S/C23H28N4O3/c1-3-24-23(29)18-5-7-19(8-6-18)27-12-10-26(11-13-27)15-17-4-9-21-20(14-17)25-22(28)16(2)30-21/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,24,29)(H,25,28)/t16-/m1/s1
InChIKeyAXPUPLBOXKRYFP-MRXNPFEDSA-N
MW408.50 g/mol
LogP2.48
Rot. Bonds5

About N-ethyl-4-[4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]benzamide

N-ethyl-4-[4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]benzamide (PubChem CID 66717241) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-ethyl-4-[4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-ethyl-4-[4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]benzamide
PubChem CID66717241
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC NameN-ethyl-4-[4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]benzamide
SMILESCCNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)[C@@H](C)O4)CC2)cc1
InChIInChI=1S/C23H28N4O3/c1-3-24-23(29)18-5-7-19(8-6-18)27-12-10-26(11-13-27)15-17-4-9-21-20(14-17)25-22(28)16(2)30-21/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,24,29)(H,25,28)/t16-/m1/s1
InChIKeyAXPUPLBOXKRYFP-MRXNPFEDSA-N
XLogP2.48
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of N-ethyl-4-[4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]benzamide (CID 66717241) is N-ethyl-4-[4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-ethyl-4-[4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-ethyl-4-[4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]benzamide is CCNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)[C@@H](C)O4)CC2)cc1.
What is the InChIKey of N-ethyl-4-[4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]benzamide?
The InChIKey is AXPUPLBOXKRYFP-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-3-24-23(29)18-5-7-19(8-6-18)27-12-10-26(11-13-27)15-17-4-9-21-20(14-17)25-22(28)16(2)30-21/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,24,29)(H,25,28)/t16-/m1/s1.
What are the key properties of N-ethyl-4-[4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]benzamide?
N-ethyl-4-[4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]benzamide has a molecular weight of 408.50 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 66717241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).