(2R)-2-(2-chloro-4-nitrophenoxy)-1-(4-ethylpiperazin-1-yl)propan-1-one

C15H20ClN3O4 — CID 7865994

IUPAC(2R)-2-(2-chloro-4-nitrophenoxy)-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)[C@@H](C)Oc2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C15H20ClN3O4/c1-3-17-6-8-18(9-7-17)15(20)11(2)23-14-5-4-12(19(21)22)10-13(14)16/h4-5,10-11H,3,6-9H2,1-2H3/t11-/m1/s1
InChIKeyNEXJPPJZDPJAGV-LLVKDONJSA-N
MW341.80 g/mol
LogP2.18
Rot. Bonds5

About (2R)-2-(2-chloro-4-nitrophenoxy)-1-(4-ethylpiperazin-1-yl)propan-1-one

(2R)-2-(2-chloro-4-nitrophenoxy)-1-(4-ethylpiperazin-1-yl)propan-1-one (PubChem CID 7865994) has the molecular formula C15H20ClN3O4 and a molecular weight of 341.80 g/mol. Its IUPAC name is (2R)-2-(2-chloro-4-nitrophenoxy)-1-(4-ethylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-(2-chloro-4-nitrophenoxy)-1-(4-ethylpiperazin-1-yl)propan-1-one
PubChem CID7865994
Molecular FormulaC15H20ClN3O4
Molecular Weight341.80 g/mol
Exact Mass341.11
IUPAC Name(2R)-2-(2-chloro-4-nitrophenoxy)-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)[C@@H](C)Oc2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C15H20ClN3O4/c1-3-17-6-8-18(9-7-17)15(20)11(2)23-14-5-4-12(19(21)22)10-13(14)16/h4-5,10-11H,3,6-9H2,1-2H3/t11-/m1/s1
InChIKeyNEXJPPJZDPJAGV-LLVKDONJSA-N
XLogP2.18
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.18
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

(2S)-1-(4-ethylpiperazin-1-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one
CID 31475648
(2S)-2-(2-chloro-4-nitrophenoxy)-N-ethylpropanamide
CID 9410254
2-(2-methyl-5-nitrophenoxy)-1-piperazin-1-ylpropan-1-one
CID 61032443
(2R)-1-(azepan-1-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one
CID 26564246
(2R)-1-(4-ethylpiperazin-1-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 9181761
(2S)-2-(2-chloro-4-nitrophenoxy)-N-ethyl-N-phenylpropanamide
CID 7865970
(2S)-1-(4-ethylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)propan-1-one
CID 27212390
2-(2-chloro-4-nitrophenoxy)butanamide
CID 62901256
ethyl 2-(2-chloro-4-nitrophenoxy)-2-fluoroacetate
CID 79356650
3-[4-[2-(4-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile
CID 54788015
2-[4-[(2R)-2-(2-chloro-5-methylphenoxy)propanoyl]piperazin-1-yl]acetonitrile
CID 95981302
2-[4-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-1,4-diazepan-1-yl]-N-ethylacetamide
CID 52760708

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-chloro-4-nitrophenoxy)-1-(4-ethylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2R)-2-(2-chloro-4-nitrophenoxy)-1-(4-ethylpiperazin-1-yl)propan-1-one (CID 7865994) is (2R)-2-(2-chloro-4-nitrophenoxy)-1-(4-ethylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2R)-2-(2-chloro-4-nitrophenoxy)-1-(4-ethylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2R)-2-(2-chloro-4-nitrophenoxy)-1-(4-ethylpiperazin-1-yl)propan-1-one is CCN1CCN(C(=O)[C@@H](C)Oc2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of (2R)-2-(2-chloro-4-nitrophenoxy)-1-(4-ethylpiperazin-1-yl)propan-1-one?
The InChIKey is NEXJPPJZDPJAGV-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20ClN3O4/c1-3-17-6-8-18(9-7-17)15(20)11(2)23-14-5-4-12(19(21)22)10-13(14)16/h4-5,10-11H,3,6-9H2,1-2H3/t11-/m1/s1.
What are the key properties of (2R)-2-(2-chloro-4-nitrophenoxy)-1-(4-ethylpiperazin-1-yl)propan-1-one?
(2R)-2-(2-chloro-4-nitrophenoxy)-1-(4-ethylpiperazin-1-yl)propan-1-one has a molecular weight of 341.80 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-chloro-4-nitrophenoxy)-1-(4-ethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 7865994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).