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

C19H23ClN4O4 — CID 52984340

IUPAC2-(4-nitrophenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(COc1ccc([N+](=O)[O-])cc1)N1CCN(CCc2ccncc2)CC1
InChIInChI=1S/C19H22N4O4.ClH/c24-19(15-27-18-3-1-17(2-4-18)23(25)26)22-13-11-21(12-14-22)10-7-16-5-8-20-9-6-16;/h1-6,8-9H,7,10-15H2;1H
InChIKeyWDRAXRGEXYRXLU-UHFFFAOYSA-N
MW406.87 g/mol
LogP2.18
Rot. Bonds7

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

2-(4-nitrophenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone;hydrochloride (PubChem CID 52984340) has the molecular formula C19H23ClN4O4 and a molecular weight of 406.87 g/mol. Its IUPAC name is 2-(4-nitrophenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(4-nitrophenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone;hydrochloride
PubChem CID52984340
Molecular FormulaC19H23ClN4O4
Molecular Weight406.87 g/mol
Exact Mass406.14
IUPAC Name2-(4-nitrophenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(COc1ccc([N+](=O)[O-])cc1)N1CCN(CCc2ccncc2)CC1
InChIInChI=1S/C19H22N4O4.ClH/c24-19(15-27-18-3-1-17(2-4-18)23(25)26)22-13-11-21(12-14-22)10-7-16-5-8-20-9-6-16;/h1-6,8-9H,7,10-15H2;1H
InChIKeyWDRAXRGEXYRXLU-UHFFFAOYSA-N
XLogP2.18
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 52.18
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-chlorophenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52984309
2-(4-nitrophenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone
CID 17013540
2-(3-chlorophenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52984584
2-[4-(2-methyltetrazol-5-yl)phenoxy]-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone
CID 71705465
2-(3-methylphenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone
CID 17013748
2-(4-chlorophenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52988489
2-(4-nitrophenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone
CID 3461803
1-[4-[2-(2-hydroxyphenoxy)acetyl]piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 4739756
5-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-5-oxopentanoic acid
CID 4739751
2-(4-tert-butylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 39867855
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 39566306
4-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-4-oxobutanehydrazide
CID 4739754

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(4-nitrophenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone;hydrochloride (CID 52984340) is 2-(4-nitrophenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(4-nitrophenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(4-nitrophenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone;hydrochloride is Cl.O=C(COc1ccc([N+](=O)[O-])cc1)N1CCN(CCc2ccncc2)CC1.
What is the InChIKey of 2-(4-nitrophenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is WDRAXRGEXYRXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4.ClH/c24-19(15-27-18-3-1-17(2-4-18)23(25)26)22-13-11-21(12-14-22)10-7-16-5-8-20-9-6-16;/h1-6,8-9H,7,10-15H2;1H.
What are the key properties of 2-(4-nitrophenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone;hydrochloride?
2-(4-nitrophenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 406.87 g/mol, XLogP of 2.18, 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-4-ylethyl)piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 52984340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).