diethyl-[[4-[[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]methyl]phenyl]methyl]azanium

C22H28N3O3+ — CID 8948490

IUPACdiethyl-[[4-[[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]methyl]phenyl]methyl]azanium
SMILESCC[NH+](CC)Cc1ccc(CNC(=O)C[C@H]2Oc3ccccc3NC2=O)cc1
InChIInChI=1S/C22H27N3O3/c1-3-25(4-2)15-17-11-9-16(10-12-17)14-23-21(26)13-20-22(27)24-18-7-5-6-8-19(18)28-20/h5-12,20H,3-4,13-15H2,1-2H3,(H,23,26)(H,24,27)/p+1/t20-/m1/s1
InChIKeyRPNVYPUOVSTNMQ-HXUWFJFHSA-O
MW382.48 g/mol
LogP1.52
Rot. Bonds8

About diethyl-[[4-[[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]methyl]phenyl]methyl]azanium

diethyl-[[4-[[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]methyl]phenyl]methyl]azanium (PubChem CID 8948490) has the molecular formula C22H28N3O3+ and a molecular weight of 382.48 g/mol. Its IUPAC name is diethyl-[[4-[[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]methyl]phenyl]methyl]azanium.

Molecular Properties

Compound Namediethyl-[[4-[[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]methyl]phenyl]methyl]azanium
PubChem CID8948490
Molecular FormulaC22H28N3O3+
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Namediethyl-[[4-[[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]methyl]phenyl]methyl]azanium
SMILESCC[NH+](CC)Cc1ccc(CNC(=O)C[C@H]2Oc3ccccc3NC2=O)cc1
InChIInChI=1S/C22H27N3O3/c1-3-25(4-2)15-17-11-9-16(10-12-17)14-23-21(26)13-20-22(27)24-18-7-5-6-8-19(18)28-20/h5-12,20H,3-4,13-15H2,1-2H3,(H,23,26)(H,24,27)/p+1/t20-/m1/s1
InChIKeyRPNVYPUOVSTNMQ-HXUWFJFHSA-O
XLogP1.52
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze diethyl-[[4-[[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]methyl]phenyl]methyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

N-[[4-(diethylaminomethyl)phenyl]methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 8948495
N-[(4-methoxyphenyl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 7481010
2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 8546401
2-(3-oxo-4H-1,4-benzoxazin-2-yl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]acetamide
CID 59802846
N-[2-(4-methylsulfanylphenyl)ethyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 20881665
2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 9069125
N-(3-ethylphenyl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 20881642
N',N'-dibenzyl-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetohydrazide
CID 9226903
4-methyl-2-[[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]pentanoic acid
CID 120528611
N-(4-methylpiperazin-1-yl)-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9205859
2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9032844
N-(4-methylpiperazin-1-yl)-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9205856

Frequently Asked Questions

What is the IUPAC name of diethyl-[[4-[[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]methyl]phenyl]methyl]azanium?
The IUPAC name of diethyl-[[4-[[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]methyl]phenyl]methyl]azanium (CID 8948490) is diethyl-[[4-[[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]methyl]phenyl]methyl]azanium.
What is the SMILES notation for diethyl-[[4-[[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]methyl]phenyl]methyl]azanium?
The canonical SMILES for diethyl-[[4-[[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]methyl]phenyl]methyl]azanium is CC[NH+](CC)Cc1ccc(CNC(=O)C[C@H]2Oc3ccccc3NC2=O)cc1.
What is the InChIKey of diethyl-[[4-[[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]methyl]phenyl]methyl]azanium?
The InChIKey is RPNVYPUOVSTNMQ-HXUWFJFHSA-O. The full InChI is InChI=1S/C22H27N3O3/c1-3-25(4-2)15-17-11-9-16(10-12-17)14-23-21(26)13-20-22(27)24-18-7-5-6-8-19(18)28-20/h5-12,20H,3-4,13-15H2,1-2H3,(H,23,26)(H,24,27)/p+1/t20-/m1/s1.
What are the key properties of diethyl-[[4-[[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]methyl]phenyl]methyl]azanium?
diethyl-[[4-[[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]methyl]phenyl]methyl]azanium has a molecular weight of 382.48 g/mol, XLogP of 1.52, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[[4-[[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]methyl]phenyl]methyl]azanium is sourced from PubChem (CID 8948490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).