1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride

C19H21Cl2N3O4 — CID 120739165

IUPAC1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride
SMILESCl.O=C(CCOc1ccccc1[N+](=O)[O-])N1CCNCC1c1ccccc1Cl
InChIInChI=1S/C19H20ClN3O4.ClH/c20-15-6-2-1-5-14(15)17-13-21-10-11-22(17)19(24)9-12-27-18-8-4-3-7-16(18)23(25)26;/h1-8,17,21H,9-13H2;1H
InChIKeyBJYTWYBEWRZASF-UHFFFAOYSA-N
MW426.30 g/mol
LogP3.61
Rot. Bonds6

About 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride

1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride (PubChem CID 120739165) has the molecular formula C19H21Cl2N3O4 and a molecular weight of 426.30 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride
PubChem CID120739165
Molecular FormulaC19H21Cl2N3O4
Molecular Weight426.30 g/mol
Exact Mass425.09
IUPAC Name1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride
SMILESCl.O=C(CCOc1ccccc1[N+](=O)[O-])N1CCNCC1c1ccccc1Cl
InChIInChI=1S/C19H20ClN3O4.ClH/c20-15-6-2-1-5-14(15)17-13-21-10-11-22(17)19(24)9-12-27-18-8-4-3-7-16(18)23(25)26;/h1-8,17,21H,9-13H2;1H
InChIKeyBJYTWYBEWRZASF-UHFFFAOYSA-N
XLogP3.61
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 53.61
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-[2-(2-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-1-one
CID 120739166
1-(2-methylpiperazin-1-yl)-3-(2-nitrophenoxy)propan-1-one
CID 119472090
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride
CID 120738747
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120739374
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-ethoxypropan-1-one;hydrochloride
CID 120738226
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-ethoxypropan-1-one
CID 120738227
2-(2-chloro-4-nitrophenyl)-1-[2-(2-chlorophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120738607
1-[2-(2-chlorophenyl)piperazin-1-yl]hexan-1-one;hydrochloride
CID 120739229
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 120738744
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(2,5-difluorophenyl)propan-1-one;hydrochloride
CID 120739331
1-[2-(2-chlorophenyl)piperazin-1-yl]-5-methoxypentan-1-one
CID 120739566
1-(2-methylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone;hydrochloride
CID 119471386

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride?
The IUPAC name of 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride (CID 120739165) is 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride is Cl.O=C(CCOc1ccccc1[N+](=O)[O-])N1CCNCC1c1ccccc1Cl.
What is the InChIKey of 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride?
The InChIKey is BJYTWYBEWRZASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4.ClH/c20-15-6-2-1-5-14(15)17-13-21-10-11-22(17)19(24)9-12-27-18-8-4-3-7-16(18)23(25)26;/h1-8,17,21H,9-13H2;1H.
What are the key properties of 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride?
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride has a molecular weight of 426.30 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 120739165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).