4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-tert-butyl-1,4-benzoxazin-3-one

C25H32N3O3+ — CID 3660973

IUPAC4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-tert-butyl-1,4-benzoxazin-3-one
SMILESCC(C)(C)c1ccc2c(c1)N(CC(=O)N1CC[NH+](Cc3ccccc3)CC1)C(=O)CO2
InChIInChI=1S/C25H31N3O3/c1-25(2,3)20-9-10-22-21(15-20)28(24(30)18-31-22)17-23(29)27-13-11-26(12-14-27)16-19-7-5-4-6-8-19/h4-10,15H,11-14,16-18H2,1-3H3/p+1
InChIKeyUIZPWHLPZZQFQH-UHFFFAOYSA-O
MW422.55 g/mol
LogP1.64
Rot. Bonds4

About 4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-tert-butyl-1,4-benzoxazin-3-one

4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-tert-butyl-1,4-benzoxazin-3-one (PubChem CID 3660973) has the molecular formula C25H32N3O3+ and a molecular weight of 422.55 g/mol. Its IUPAC name is 4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-tert-butyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-tert-butyl-1,4-benzoxazin-3-one
PubChem CID3660973
Molecular FormulaC25H32N3O3+
Molecular Weight422.55 g/mol
Exact Mass422.24
IUPAC Name4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-tert-butyl-1,4-benzoxazin-3-one
SMILESCC(C)(C)c1ccc2c(c1)N(CC(=O)N1CC[NH+](Cc3ccccc3)CC1)C(=O)CO2
InChIInChI=1S/C25H31N3O3/c1-25(2,3)20-9-10-22-21(15-20)28(24(30)18-31-22)17-23(29)27-13-11-26(12-14-27)16-19-7-5-4-6-8-19/h4-10,15H,11-14,16-18H2,1-3H3/p+1
InChIKeyUIZPWHLPZZQFQH-UHFFFAOYSA-O
XLogP1.64
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

6-tert-butyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 42787930
2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 15994004
(2S)-4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one
CID 6964987
4-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-6-tert-butyl-1,4-benzoxazin-3-one
CID 4640170
5-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9183703
N-[3-(azepan-1-ium-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3660975
6-chloro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one;hydrochloride
CID 6463766
6-hydroxy-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 82063360
2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methylpropyl)acetamide
CID 42787928
4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one
CID 5055436
4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1,4-benzoxazin-3-one
CID 98209013
2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-hexylacetamide
CID 3411032

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-tert-butyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-tert-butyl-1,4-benzoxazin-3-one (CID 3660973) is 4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-tert-butyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-tert-butyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-tert-butyl-1,4-benzoxazin-3-one is CC(C)(C)c1ccc2c(c1)N(CC(=O)N1CC[NH+](Cc3ccccc3)CC1)C(=O)CO2.
What is the InChIKey of 4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-tert-butyl-1,4-benzoxazin-3-one?
The InChIKey is UIZPWHLPZZQFQH-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H31N3O3/c1-25(2,3)20-9-10-22-21(15-20)28(24(30)18-31-22)17-23(29)27-13-11-26(12-14-27)16-19-7-5-4-6-8-19/h4-10,15H,11-14,16-18H2,1-3H3/p+1.
What are the key properties of 4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-tert-butyl-1,4-benzoxazin-3-one?
4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-tert-butyl-1,4-benzoxazin-3-one has a molecular weight of 422.55 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-tert-butyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 3660973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).