2-(4-nitrophenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone

C19H22N4O4 — CID 17013540

IUPAC2-(4-nitrophenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)N1CCN(CCc2ccccn2)CC1
InChIInChI=1S/C19H22N4O4/c24-19(15-27-18-6-4-17(5-7-18)23(25)26)22-13-11-21(12-14-22)10-8-16-3-1-2-9-20-16/h1-7,9H,8,10-15H2
InChIKeyDWPRXCZOKKXHKD-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.76
Rot. Bonds7

About 2-(4-nitrophenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone

2-(4-nitrophenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone (PubChem CID 17013540) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-(4-nitrophenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-nitrophenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone
PubChem CID17013540
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name2-(4-nitrophenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)N1CCN(CCc2ccccn2)CC1
InChIInChI=1S/C19H22N4O4/c24-19(15-27-18-6-4-17(5-7-18)23(25)26)22-13-11-21(12-14-22)10-8-16-3-1-2-9-20-16/h1-7,9H,8,10-15H2
InChIKeyDWPRXCZOKKXHKD-UHFFFAOYSA-N
XLogP1.76
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.76
H-Bond Donors ≤ 50
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

2-(4-nitrophenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52984340
2-(4-chloro-3-methylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52984605
1-[4-[2-(2-hydroxyphenoxy)acetyl]piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 4739756
2-(2,3-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone
CID 17013544
2-(2,4-dichlorophenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone
CID 19119293
2-(4-methoxyphenyl)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52984539
N-methyl-4-nitro-N-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]benzamide
CID 60609216
2-methyl-1-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 36561188
5-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-5-oxopentanoic acid
CID 4739751
3-phenyl-1-[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]propan-1-one
CID 71923297
(4-propoxyphenyl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
CID 17013548
2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52984767

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-nitrophenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone (CID 17013540) is 2-(4-nitrophenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-nitrophenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-nitrophenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone is O=C(COc1ccc([N+](=O)[O-])cc1)N1CCN(CCc2ccccn2)CC1.
What is the InChIKey of 2-(4-nitrophenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone?
The InChIKey is DWPRXCZOKKXHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c24-19(15-27-18-6-4-17(5-7-18)23(25)26)22-13-11-21(12-14-22)10-8-16-3-1-2-9-20-16/h1-7,9H,8,10-15H2.
What are the key properties of 2-(4-nitrophenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone?
2-(4-nitrophenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone has a molecular weight of 370.41 g/mol, XLogP of 1.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 17013540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).