[4-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone

C14H19N3O4 — CID 65461227

IUPAC[4-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone
SMILESCc1ccc([N+](=O)[O-])c(C(=O)N2CCN(CCO)CC2)c1
InChIInChI=1S/C14H19N3O4/c1-11-2-3-13(17(20)21)12(10-11)14(19)16-6-4-15(5-7-16)8-9-18/h2-3,10,18H,4-9H2,1H3
InChIKeyZEWIJSTUWDZANX-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.65
Rot. Bonds4

About [4-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone

[4-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone (PubChem CID 65461227) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is [4-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone
PubChem CID65461227
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name[4-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone
SMILESCc1ccc([N+](=O)[O-])c(C(=O)N2CCN(CCO)CC2)c1
InChIInChI=1S/C14H19N3O4/c1-11-2-3-13(17(20)21)12(10-11)14(19)16-6-4-15(5-7-16)8-9-18/h2-3,10,18H,4-9H2,1H3
InChIKeyZEWIJSTUWDZANX-UHFFFAOYSA-N
XLogP0.65
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.65
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

[4-(2-chloroethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 65460843
[4-(2-bromoethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 80661927
(5-fluoro-2-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 60876774
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039
(2-amino-5-methylphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 55083080
[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 61292274
(5-hydroxy-2-nitrophenyl)-(4-propylpiperazin-1-yl)methanone
CID 102740295
[3-(2-hydroxyethyl)piperidin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 65463040
(4-bromo-3-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43392538
1-(5-methyl-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 120512896
(3-chloropiperidin-1-yl)-(5-methyl-2-nitrophenyl)methanone
CID 65460845
(5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 60875443

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone?
The IUPAC name of [4-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone (CID 65461227) is [4-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone.
What is the SMILES notation for [4-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone?
The canonical SMILES for [4-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone is Cc1ccc([N+](=O)[O-])c(C(=O)N2CCN(CCO)CC2)c1.
What is the InChIKey of [4-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone?
The InChIKey is ZEWIJSTUWDZANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-11-2-3-13(17(20)21)12(10-11)14(19)16-6-4-15(5-7-16)8-9-18/h2-3,10,18H,4-9H2,1H3.
What are the key properties of [4-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone?
[4-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone has a molecular weight of 293.32 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone is sourced from PubChem (CID 65461227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).