1-[4-[4-(3-hydroxybenzoyl)piperazin-1-yl]-3-nitrophenyl]ethanone

C19H19N3O5 — CID 52855654

IUPAC1-[4-[4-(3-hydroxybenzoyl)piperazin-1-yl]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cccc(O)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O5/c1-13(23)14-5-6-17(18(12-14)22(26)27)20-7-9-21(10-8-20)19(25)15-3-2-4-16(24)11-15/h2-6,11-12,24H,7-10H2,1H3
InChIKeyZPJJMKNHSILOAZ-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.47
Rot. Bonds4

About 1-[4-[4-(3-hydroxybenzoyl)piperazin-1-yl]-3-nitrophenyl]ethanone

1-[4-[4-(3-hydroxybenzoyl)piperazin-1-yl]-3-nitrophenyl]ethanone (PubChem CID 52855654) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is 1-[4-[4-(3-hydroxybenzoyl)piperazin-1-yl]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(3-hydroxybenzoyl)piperazin-1-yl]-3-nitrophenyl]ethanone
PubChem CID52855654
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name1-[4-[4-(3-hydroxybenzoyl)piperazin-1-yl]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cccc(O)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O5/c1-13(23)14-5-6-17(18(12-14)22(26)27)20-7-9-21(10-8-20)19(25)15-3-2-4-16(24)11-15/h2-6,11-12,24H,7-10H2,1H3
InChIKeyZPJJMKNHSILOAZ-UHFFFAOYSA-N
XLogP2.47
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[4-(azepan-1-yl)-3-nitrophenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 8779380
[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 24680542
N-[3-[4-(2-nitrophenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 27825671
[4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 36724783
[4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 60505996
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 4000572
1-[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]-2-(3-chlorophenyl)ethanone
CID 133324803
[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 7494443
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone
CID 110839312
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 27231943
1-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 36730016

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-hydroxybenzoyl)piperazin-1-yl]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[4-(3-hydroxybenzoyl)piperazin-1-yl]-3-nitrophenyl]ethanone (CID 52855654) is 1-[4-[4-(3-hydroxybenzoyl)piperazin-1-yl]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(3-hydroxybenzoyl)piperazin-1-yl]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[4-(3-hydroxybenzoyl)piperazin-1-yl]-3-nitrophenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3cccc(O)c3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[4-(3-hydroxybenzoyl)piperazin-1-yl]-3-nitrophenyl]ethanone?
The InChIKey is ZPJJMKNHSILOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-13(23)14-5-6-17(18(12-14)22(26)27)20-7-9-21(10-8-20)19(25)15-3-2-4-16(24)11-15/h2-6,11-12,24H,7-10H2,1H3.
What are the key properties of 1-[4-[4-(3-hydroxybenzoyl)piperazin-1-yl]-3-nitrophenyl]ethanone?
1-[4-[4-(3-hydroxybenzoyl)piperazin-1-yl]-3-nitrophenyl]ethanone has a molecular weight of 369.38 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-hydroxybenzoyl)piperazin-1-yl]-3-nitrophenyl]ethanone is sourced from PubChem (CID 52855654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).