3-[4-[4-(2,4-dimethylphenyl)-4-oxidopiperazin-4-ium-1-carbonyl]phenyl]-1,3-oxazolidin-2-one

C22H25N3O4 — CID 87378577

IUPAC3-[4-[4-(2,4-dimethylphenyl)-4-oxidopiperazin-4-ium-1-carbonyl]phenyl]-1,3-oxazolidin-2-one
SMILESCc1ccc([N+]2([O-])CCN(C(=O)c3ccc(N4CCOC4=O)cc3)CC2)c(C)c1
InChIInChI=1S/C22H25N3O4/c1-16-3-8-20(17(2)15-16)25(28)12-9-23(10-13-25)21(26)18-4-6-19(7-5-18)24-11-14-29-22(24)27/h3-8,15H,9-14H2,1-2H3
InChIKeyBGGGEKXJLBCMFM-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.22
Rot. Bonds3

About 3-[4-[4-(2,4-dimethylphenyl)-4-oxidopiperazin-4-ium-1-carbonyl]phenyl]-1,3-oxazolidin-2-one

3-[4-[4-(2,4-dimethylphenyl)-4-oxidopiperazin-4-ium-1-carbonyl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 87378577) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-[4-[4-(2,4-dimethylphenyl)-4-oxidopiperazin-4-ium-1-carbonyl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[4-[4-(2,4-dimethylphenyl)-4-oxidopiperazin-4-ium-1-carbonyl]phenyl]-1,3-oxazolidin-2-one
PubChem CID87378577
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name3-[4-[4-(2,4-dimethylphenyl)-4-oxidopiperazin-4-ium-1-carbonyl]phenyl]-1,3-oxazolidin-2-one
SMILESCc1ccc([N+]2([O-])CCN(C(=O)c3ccc(N4CCOC4=O)cc3)CC2)c(C)c1
InChIInChI=1S/C22H25N3O4/c1-16-3-8-20(17(2)15-16)25(28)12-9-23(10-13-25)21(26)18-4-6-19(7-5-18)24-11-14-29-22(24)27/h3-8,15H,9-14H2,1-2H3
InChIKeyBGGGEKXJLBCMFM-UHFFFAOYSA-N
XLogP3.22
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[4-[4-(2,4-dimethylphenyl)-4-oxidopiperazin-4-ium-1-carbonyl]phenyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

3-[4-[4-(2-ethenyl-3-methylphenyl)piperazine-1-carbonyl]phenyl]-1,3-oxazolidin-2-one
CID 54755000
2-methyl-N-[1-[4-(2-oxo-1,3-oxazolidin-3-yl)benzoyl]piperidin-4-yl]benzamide
CID 46465302
3,4-dimethyl-N-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]benzamide
CID 110363407
3-[4-[(3R)-3-ethylsulfanylazepane-1-carbonyl]phenyl]-1,3-oxazolidin-2-one
CID 95622851
(4S)-1-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]phenyl]-4-hydroxypyrrolidin-2-one
CID 71252641
3-[1-(4-methylbenzoyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 110710655
N,N-diethyl-4-(2-oxo-1,3-oxazolidin-3-yl)benzamide
CID 52587818
3-fluoro-4-methyl-N-[2-[[4-(2-oxo-1,3-oxazolidin-3-yl)benzoyl]amino]ethyl]benzamide
CID 55688065
3-(4-bromo-3-methylphenyl)-1,3-oxazolidin-2-one
CID 66817851
(4,4-difluoropiperidin-1-yl)-[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanone
CID 176677873
[4-(2,4-dimethylphenyl)-4-oxidopiperazin-4-ium-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylsulfonylphenyl]methanone;[4-(2,4-dimethylphenyl)piperazin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylsulfonylphenyl]methanone
CID 89404998
3-[4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]phenyl]-1,3-oxazolidin-2-one;ethane;methoxyethane
CID 143982825

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,4-dimethylphenyl)-4-oxidopiperazin-4-ium-1-carbonyl]phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[4-[4-(2,4-dimethylphenyl)-4-oxidopiperazin-4-ium-1-carbonyl]phenyl]-1,3-oxazolidin-2-one (CID 87378577) is 3-[4-[4-(2,4-dimethylphenyl)-4-oxidopiperazin-4-ium-1-carbonyl]phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[4-[4-(2,4-dimethylphenyl)-4-oxidopiperazin-4-ium-1-carbonyl]phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[4-[4-(2,4-dimethylphenyl)-4-oxidopiperazin-4-ium-1-carbonyl]phenyl]-1,3-oxazolidin-2-one is Cc1ccc([N+]2([O-])CCN(C(=O)c3ccc(N4CCOC4=O)cc3)CC2)c(C)c1.
What is the InChIKey of 3-[4-[4-(2,4-dimethylphenyl)-4-oxidopiperazin-4-ium-1-carbonyl]phenyl]-1,3-oxazolidin-2-one?
The InChIKey is BGGGEKXJLBCMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-16-3-8-20(17(2)15-16)25(28)12-9-23(10-13-25)21(26)18-4-6-19(7-5-18)24-11-14-29-22(24)27/h3-8,15H,9-14H2,1-2H3.
What are the key properties of 3-[4-[4-(2,4-dimethylphenyl)-4-oxidopiperazin-4-ium-1-carbonyl]phenyl]-1,3-oxazolidin-2-one?
3-[4-[4-(2,4-dimethylphenyl)-4-oxidopiperazin-4-ium-1-carbonyl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 395.46 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,4-dimethylphenyl)-4-oxidopiperazin-4-ium-1-carbonyl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 87378577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).