2-(4-butan-2-ylphenoxy)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone

C23H29N3O5 — CID 3369566

IUPAC2-(4-butan-2-ylphenoxy)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCCC(C)c1ccc(OCC(=O)N2CCN(c3ccc(OC)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C23H29N3O5/c1-4-17(2)18-5-7-19(8-6-18)31-16-23(27)25-13-11-24(12-14-25)21-10-9-20(30-3)15-22(21)26(28)29/h5-10,15,17H,4,11-14,16H2,1-3H3
InChIKeyQWTGQGINYVJNOO-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.84
Rot. Bonds8

About 2-(4-butan-2-ylphenoxy)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone

2-(4-butan-2-ylphenoxy)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 3369566) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenoxy)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-butan-2-ylphenoxy)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID3369566
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name2-(4-butan-2-ylphenoxy)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCCC(C)c1ccc(OCC(=O)N2CCN(c3ccc(OC)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C23H29N3O5/c1-4-17(2)18-5-7-19(8-6-18)31-16-23(27)25-13-11-24(12-14-25)21-10-9-20(30-3)15-22(21)26(28)29/h5-10,15,17H,4,11-14,16H2,1-3H3
InChIKeyQWTGQGINYVJNOO-UHFFFAOYSA-N
XLogP3.84
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-butoxyphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2984528
2-(4-ethylphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 22780683
2-(4-chlorophenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone
CID 2967642
2-(4-butan-2-ylphenoxy)-1-piperidin-1-ylethanone
CID 103599891
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 2969584
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenoxyphenoxy)ethanone
CID 26023012
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 3943930
2-(3,4-dimethylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825521
(4-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2960844
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone
CID 17110312
(4-tert-butylphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2952451
1-(4-methoxy-2-nitrophenyl)-4-methylpiperidine-4-carboxylic acid
CID 63124556

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenoxy)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-butan-2-ylphenoxy)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone (CID 3369566) is 2-(4-butan-2-ylphenoxy)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-butan-2-ylphenoxy)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-butan-2-ylphenoxy)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone is CCC(C)c1ccc(OCC(=O)N2CCN(c3ccc(OC)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 2-(4-butan-2-ylphenoxy)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is QWTGQGINYVJNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-4-17(2)18-5-7-19(8-6-18)31-16-23(27)25-13-11-24(12-14-25)21-10-9-20(30-3)15-22(21)26(28)29/h5-10,15,17H,4,11-14,16H2,1-3H3.
What are the key properties of 2-(4-butan-2-ylphenoxy)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone?
2-(4-butan-2-ylphenoxy)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 427.50 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylphenoxy)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 3369566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).