[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone

C20H22ClN3O4 — CID 30870244

IUPAC[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
SMILESCc1c(C(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H22ClN3O4/c1-15-18(3-2-4-19(15)24(26)27)20(25)23-11-9-22(10-12-23)13-14-28-17-7-5-16(21)6-8-17/h2-8H,9-14H2,1H3
InChIKeyLCCKQOKDEIXHHT-UHFFFAOYSA-N
MW403.87 g/mol
LogP3.39
Rot. Bonds6

About [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone

[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone (PubChem CID 30870244) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
PubChem CID30870244
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Name[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
SMILESCc1c(C(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H22ClN3O4/c1-15-18(3-2-4-19(15)24(26)27)20(25)23-11-9-22(10-12-23)13-14-28-17-7-5-16(21)6-8-17/h2-8H,9-14H2,1H3
InChIKeyLCCKQOKDEIXHHT-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
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

(2-aminophenyl)-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119946209
(2-chlorophenyl)-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638152
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 33324353
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 27846448
(2-hydroxyphenyl)-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 31281275
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 27847337
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 18204303
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 7809130
methyl 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]acetate
CID 47014080
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 78849846
(3-chlorophenyl)-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638153
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone
CID 9100615

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The IUPAC name of [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone (CID 30870244) is [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The canonical SMILES for [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone is Cc1c(C(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The InChIKey is LCCKQOKDEIXHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-15-18(3-2-4-19(15)24(26)27)20(25)23-11-9-22(10-12-23)13-14-28-17-7-5-16(21)6-8-17/h2-8H,9-14H2,1H3.
What are the key properties of [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone has a molecular weight of 403.87 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 30870244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).