(2-amino-5-fluoro-3-nitrophenyl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone

C19H20ClFN4O4 — CID 55973500

IUPAC(2-amino-5-fluoro-3-nitrophenyl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone
SMILESNc1c(C(=O)N2CCN(CCOc3ccccc3Cl)CC2)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20ClFN4O4/c20-15-3-1-2-4-17(15)29-10-9-23-5-7-24(8-6-23)19(26)14-11-13(21)12-16(18(14)22)25(27)28/h1-4,11-12H,5-10,22H2
InChIKeyMRTGNLKUVKOUEB-UHFFFAOYSA-N
MW422.84 g/mol
LogP2.81
Rot. Bonds6

About (2-amino-5-fluoro-3-nitrophenyl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone

(2-amino-5-fluoro-3-nitrophenyl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone (PubChem CID 55973500) has the molecular formula C19H20ClFN4O4 and a molecular weight of 422.84 g/mol. Its IUPAC name is (2-amino-5-fluoro-3-nitrophenyl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-5-fluoro-3-nitrophenyl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone
PubChem CID55973500
Molecular FormulaC19H20ClFN4O4
Molecular Weight422.84 g/mol
Exact Mass422.12
IUPAC Name(2-amino-5-fluoro-3-nitrophenyl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone
SMILESNc1c(C(=O)N2CCN(CCOc3ccccc3Cl)CC2)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20ClFN4O4/c20-15-3-1-2-4-17(15)29-10-9-23-5-7-24(8-6-23)19(26)14-11-13(21)12-16(18(14)22)25(27)28/h1-4,11-12H,5-10,22H2
InChIKeyMRTGNLKUVKOUEB-UHFFFAOYSA-N
XLogP2.81
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 33324353
(2-aminophenyl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone
CID 119946345
2-[4-(2-amino-5-fluoro-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 52669343
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-phenylmethanone
CID 78787888
(2-amino-5-fluoro-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119402010
[4-[2-(2-chlorophenoxy)ethyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 78850557
(4-fluorophenyl)-[4-[2-(2-nitrophenoxy)ethyl]-1,4-diazepan-1-yl]methanone
CID 60501236
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[1-(4-fluorobenzoyl)piperidin-4-yl]methanone
CID 33323564
(2-amino-5-fluoro-3-nitrophenyl)-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]methanone
CID 71938373
(2-amino-5-fluoro-3-nitrophenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 51089852
1-[2-(2-chlorophenoxy)ethyl]-4-(3-nitro-2-pyridinyl)piperazine
CID 17419305
3-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119839360

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-fluoro-3-nitrophenyl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone?
The IUPAC name of (2-amino-5-fluoro-3-nitrophenyl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone (CID 55973500) is (2-amino-5-fluoro-3-nitrophenyl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-amino-5-fluoro-3-nitrophenyl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-amino-5-fluoro-3-nitrophenyl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone is Nc1c(C(=O)N2CCN(CCOc3ccccc3Cl)CC2)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of (2-amino-5-fluoro-3-nitrophenyl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone?
The InChIKey is MRTGNLKUVKOUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4O4/c20-15-3-1-2-4-17(15)29-10-9-23-5-7-24(8-6-23)19(26)14-11-13(21)12-16(18(14)22)25(27)28/h1-4,11-12H,5-10,22H2.
What are the key properties of (2-amino-5-fluoro-3-nitrophenyl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone?
(2-amino-5-fluoro-3-nitrophenyl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone has a molecular weight of 422.84 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-fluoro-3-nitrophenyl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 55973500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).