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

C19H20ClN3O4 — CID 33324353

IUPAC[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCN(CCOc2ccccc2Cl)CC1
InChIInChI=1S/C19H20ClN3O4/c20-16-6-2-4-8-18(16)27-14-13-21-9-11-22(12-10-21)19(24)15-5-1-3-7-17(15)23(25)26/h1-8H,9-14H2
InChIKeyHQXAZVNZFCQPSH-UHFFFAOYSA-N
MW389.84 g/mol
LogP3.09
Rot. Bonds6

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

[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone (PubChem CID 33324353) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone
PubChem CID33324353
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Name[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCN(CCOc2ccccc2Cl)CC1
InChIInChI=1S/C19H20ClN3O4/c20-16-6-2-4-8-18(16)27-14-13-21-9-11-22(12-10-21)19(24)15-5-1-3-7-17(15)23(25)26/h1-8H,9-14H2
InChIKeyHQXAZVNZFCQPSH-UHFFFAOYSA-N
XLogP3.09
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.09
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-amino-5-fluoro-3-nitrophenyl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone
CID 55973500
(2-aminophenyl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone
CID 119946345
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-phenylmethanone
CID 78787888
1-[2-(2-chlorophenoxy)ethyl]-4-(3-nitro-2-pyridinyl)piperazine
CID 17419305
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 30870244
(4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride
CID 171150760
(4-fluorophenyl)-[4-[2-(2-nitrophenoxy)ethyl]-1,4-diazepan-1-yl]methanone
CID 60501236
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 33324195
3-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119839360
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 27841515
(3-methyl-1,2-oxazol-5-yl)-[4-[2-(2-nitrophenoxy)ethyl]piperazin-1-yl]methanone
CID 87017671
[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone
CID 27757654

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone (CID 33324353) is [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone is O=C(c1ccccc1[N+](=O)[O-])N1CCN(CCOc2ccccc2Cl)CC1.
What is the InChIKey of [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone?
The InChIKey is HQXAZVNZFCQPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c20-16-6-2-4-8-18(16)27-14-13-21-9-11-22(12-10-21)19(24)15-5-1-3-7-17(15)23(25)26/h1-8H,9-14H2.
What are the key properties of [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone?
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone has a molecular weight of 389.84 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 33324353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).