1-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone

C19H22N3O4+ — CID 4753887

IUPAC1-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H21N3O4/c23-19(15-26-18-4-2-1-3-5-18)21-12-10-20(11-13-21)14-16-6-8-17(9-7-16)22(24)25/h1-9H,10-15H2/p+1
InChIKeyBREAPJCGDPWRHO-UHFFFAOYSA-O
MW356.40 g/mol
LogP0.90
Rot. Bonds6

About 1-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone

1-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone (PubChem CID 4753887) has the molecular formula C19H22N3O4+ and a molecular weight of 356.40 g/mol. Its IUPAC name is 1-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone
PubChem CID4753887
Molecular FormulaC19H22N3O4+
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name1-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H21N3O4/c23-19(15-26-18-4-2-1-3-5-18)21-12-10-20(11-13-21)14-16-6-8-17(9-7-16)22(24)25/h1-9H,10-15H2/p+1
InChIKeyBREAPJCGDPWRHO-UHFFFAOYSA-O
XLogP0.90
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-phenoxy-1-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 4742818
(4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7027641
1-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone
CID 4754584
1-[4-[2-(2-hydroxyphenoxy)acetyl]piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 4739756
4-(4-benzylpiperazin-4-ium-1-yl)-N-(4-nitrophenyl)-4-oxobutanamide
CID 7378463
(4-nitrophenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7028462
2-(4-chlorophenoxy)-1-[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7330223
1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6939615
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
2-(4-bromophenoxy)-1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7028182
1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-naphthalen-2-yloxyethanone
CID 6982152
2-methyl-1-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 36561188

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone (CID 4753887) is 1-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone?
The InChIKey is BREAPJCGDPWRHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21N3O4/c23-19(15-26-18-4-2-1-3-5-18)21-12-10-20(11-13-21)14-16-6-8-17(9-7-16)22(24)25/h1-9H,10-15H2/p+1.
What are the key properties of 1-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone?
1-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone has a molecular weight of 356.40 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 4753887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).