(2S)-4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one

C24H30N3O3+ — CID 6964987

IUPAC(2S)-4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one
SMILESCC[C@@H]1Oc2ccc(C)cc2N(CC(=O)N2CC[NH+](Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C24H29N3O3/c1-3-21-24(29)27(20-15-18(2)9-10-22(20)30-21)17-23(28)26-13-11-25(12-14-26)16-19-7-5-4-6-8-19/h4-10,15,21H,3,11-14,16-17H2,1-2H3/p+1/t21-/m0/s1
InChIKeyQNFHKHHVSGOFNM-NRFANRHFSA-O
MW408.52 g/mol
LogP1.43
Rot. Bonds5

About (2S)-4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one

(2S)-4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one (PubChem CID 6964987) has the molecular formula C24H30N3O3+ and a molecular weight of 408.52 g/mol. Its IUPAC name is (2S)-4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one
PubChem CID6964987
Molecular FormulaC24H30N3O3+
Molecular Weight408.52 g/mol
Exact Mass408.23
IUPAC Name(2S)-4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one
SMILESCC[C@@H]1Oc2ccc(C)cc2N(CC(=O)N2CC[NH+](Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C24H29N3O3/c1-3-21-24(29)27(20-15-18(2)9-10-22(20)30-21)17-23(28)26-13-11-25(12-14-26)16-19-7-5-4-6-8-19/h4-10,15,21H,3,11-14,16-17H2,1-2H3/p+1/t21-/m0/s1
InChIKeyQNFHKHHVSGOFNM-NRFANRHFSA-O
XLogP1.43
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

4-[2-(azepan-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one
CID 122176492
4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one
CID 4992824
6-chloro-2-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
CID 3526127
ethyl 1-[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-3-carboxylate
CID 3237915
4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-tert-butyl-1,4-benzoxazin-3-one
CID 3660973
N-butan-2-yl-2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 15997129
3-[[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]propanoic acid
CID 82032784
N-benzyl-2-[(2S)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 1455943
5-[4-[2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperazin-1-yl]-1,3,6-trimethylpyrimidine-2,4-dione
CID 92746843
2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 3314566
2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 7080943
N-benzyl-2-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3267583

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one (CID 6964987) is (2S)-4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one is CC[C@@H]1Oc2ccc(C)cc2N(CC(=O)N2CC[NH+](Cc3ccccc3)CC2)C1=O.
What is the InChIKey of (2S)-4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one?
The InChIKey is QNFHKHHVSGOFNM-NRFANRHFSA-O. The full InChI is InChI=1S/C24H29N3O3/c1-3-21-24(29)27(20-15-18(2)9-10-22(20)30-21)17-23(28)26-13-11-25(12-14-26)16-19-7-5-4-6-8-19/h4-10,15,21H,3,11-14,16-17H2,1-2H3/p+1/t21-/m0/s1.
What are the key properties of (2S)-4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one?
(2S)-4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one has a molecular weight of 408.52 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 6964987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).