1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-(4-nitrophenoxy)ethanone

C20H22ClN3O4 — CID 55563816

IUPAC1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
SMILESCC(c1ccccc1Cl)N1CCN(C(=O)COc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H22ClN3O4/c1-15(18-4-2-3-5-19(18)21)22-10-12-23(13-11-22)20(25)14-28-17-8-6-16(7-9-17)24(26)27/h2-9,15H,10-14H2,1H3
InChIKeyXKBPZJZRDPPBGW-UHFFFAOYSA-N
MW403.87 g/mol
LogP3.53
Rot. Bonds6

About 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-(4-nitrophenoxy)ethanone

1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-(4-nitrophenoxy)ethanone (PubChem CID 55563816) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-(4-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
PubChem CID55563816
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Name1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
SMILESCC(c1ccccc1Cl)N1CCN(C(=O)COc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H22ClN3O4/c1-15(18-4-2-3-5-19(18)21)22-10-12-23(13-11-22)20(25)14-28-17-8-6-16(7-9-17)24(26)27/h2-9,15H,10-14H2,1H3
InChIKeyXKBPZJZRDPPBGW-UHFFFAOYSA-N
XLogP3.53
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.53
H-Bond Donors ≤ 50
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-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 55563553
1-[4-[2-(2-hydroxyphenoxy)acetyl]piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 4739756
2-methyl-1-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 36561188
methyl 2-(2-chlorophenyl)-2-[4-[2-(2-nitrophenoxy)acetyl]piperazin-1-yl]acetate
CID 55473804
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 39566306
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 24537678
5-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-5-oxopentanoic acid
CID 4739751
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 32521070
2-(4-nitrophenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone
CID 3461803
[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 46579613
(4-chloro-2-nitrophenyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone
CID 46579760
(2-chlorophenyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone
CID 55362493

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-(4-nitrophenoxy)ethanone?
The IUPAC name of 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-(4-nitrophenoxy)ethanone (CID 55563816) is 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-(4-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-(4-nitrophenoxy)ethanone?
The canonical SMILES for 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-(4-nitrophenoxy)ethanone is CC(c1ccccc1Cl)N1CCN(C(=O)COc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-(4-nitrophenoxy)ethanone?
The InChIKey is XKBPZJZRDPPBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-15(18-4-2-3-5-19(18)21)22-10-12-23(13-11-22)20(25)14-28-17-8-6-16(7-9-17)24(26)27/h2-9,15H,10-14H2,1H3.
What are the key properties of 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-(4-nitrophenoxy)ethanone?
1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-(4-nitrophenoxy)ethanone has a molecular weight of 403.87 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-(4-nitrophenoxy)ethanone is sourced from PubChem (CID 55563816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).