1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone

C14H19N3O4 — CID 43390899

IUPAC1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(CCO)CC1
InChIInChI=1S/C14H19N3O4/c18-10-9-15-5-7-16(8-6-15)14(19)11-12-1-3-13(4-2-12)17(20)21/h1-4,18H,5-11H2
InChIKeyPKYFCGYTWGMGNG-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.27
Rot. Bonds5

About 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone

1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone (PubChem CID 43390899) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
PubChem CID43390899
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(CCO)CC1
InChIInChI=1S/C14H19N3O4/c18-10-9-15-5-7-16(8-6-15)14(19)11-12-1-3-13(4-2-12)17(20)21/h1-4,18H,5-11H2
InChIKeyPKYFCGYTWGMGNG-UHFFFAOYSA-N
XLogP0.27
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone
CID 111487194
1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 126799978
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
2-(4-nitrophenyl)-1-piperidin-1-ylethanone
CID 3594276
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 43416163
1-morpholin-4-yl-2-(4-nitrophenyl)ethanone
CID 5170165
2-(4-nitrophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119402554
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridin-4-ylethanone
CID 43501406
2-(4-nitrophenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]ethanone
CID 96529063
1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 55564136
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(4-sulfanylphenyl)ethanone
CID 107226666
1-(4-cyclohexylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone
CID 1247704

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone?
The IUPAC name of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone (CID 43390899) is 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone is O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(CCO)CC1.
What is the InChIKey of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone?
The InChIKey is PKYFCGYTWGMGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c18-10-9-15-5-7-16(8-6-15)14(19)11-12-1-3-13(4-2-12)17(20)21/h1-4,18H,5-11H2.
What are the key properties of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone?
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone has a molecular weight of 293.32 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone is sourced from PubChem (CID 43390899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).