2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethoxy]benzamide

C23H30N3O3+ — CID 9092886

IUPAC2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethoxy]benzamide
SMILESCC(C)c1ccc(C[NH+]2CCN(C(=O)COc3ccccc3C(N)=O)CC2)cc1
InChIInChI=1S/C23H29N3O3/c1-17(2)19-9-7-18(8-10-19)15-25-11-13-26(14-12-25)22(27)16-29-21-6-4-3-5-20(21)23(24)28/h3-10,17H,11-16H2,1-2H3,(H2,24,28)/p+1
InChIKeyDXBNLHNVJJXABI-UHFFFAOYSA-O
MW396.51 g/mol
LogP1.22
Rot. Bonds7

About 2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethoxy]benzamide

2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethoxy]benzamide (PubChem CID 9092886) has the molecular formula C23H30N3O3+ and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethoxy]benzamide.

Molecular Properties

Compound Name2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethoxy]benzamide
PubChem CID9092886
Molecular FormulaC23H30N3O3+
Molecular Weight396.51 g/mol
Exact Mass396.23
IUPAC Name2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethoxy]benzamide
SMILESCC(C)c1ccc(C[NH+]2CCN(C(=O)COc3ccccc3C(N)=O)CC2)cc1
InChIInChI=1S/C23H29N3O3/c1-17(2)19-9-7-18(8-10-19)15-25-11-13-26(14-12-25)22(27)16-29-21-6-4-3-5-20(21)23(24)28/h3-10,17H,11-16H2,1-2H3,(H2,24,28)/p+1
InChIKeyDXBNLHNVJJXABI-UHFFFAOYSA-O
XLogP1.22
TPSA77.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]benzamide
CID 38859014
2-[2-oxo-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethoxy]benzamide
CID 8533134
1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-naphthalen-2-yloxyethanone
CID 6982152
2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzamide
CID 55413269
2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethoxy]benzamide
CID 7283918
2-(4-chlorophenoxy)-1-[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7330223
2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]benzamide
CID 7283920
2-(2-phenylphenoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9180755
1-(4-benzylpiperazin-4-ium-1-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone
CID 8551288
N-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]thiophene-2-carboxamide
CID 9109526
(4-benzylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione
CID 2203511
2-[2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethoxy]benzamide
CID 38858953

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethoxy]benzamide?
The IUPAC name of 2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethoxy]benzamide (CID 9092886) is 2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethoxy]benzamide.
What is the SMILES notation for 2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethoxy]benzamide?
The canonical SMILES for 2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethoxy]benzamide is CC(C)c1ccc(C[NH+]2CCN(C(=O)COc3ccccc3C(N)=O)CC2)cc1.
What is the InChIKey of 2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethoxy]benzamide?
The InChIKey is DXBNLHNVJJXABI-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O3/c1-17(2)19-9-7-18(8-10-19)15-25-11-13-26(14-12-25)22(27)16-29-21-6-4-3-5-20(21)23(24)28/h3-10,17H,11-16H2,1-2H3,(H2,24,28)/p+1.
What are the key properties of 2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethoxy]benzamide?
2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethoxy]benzamide has a molecular weight of 396.51 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethoxy]benzamide is sourced from PubChem (CID 9092886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).