[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone

C25H26N4O5 — CID 39126866

IUPAC[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
SMILESCCOc1cc(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)ccc1OCc1cccnc1
InChIInChI=1S/C25H26N4O5/c1-2-33-24-16-20(9-10-23(24)34-18-19-6-5-11-26-17-19)25(30)28-14-12-27(13-15-28)21-7-3-4-8-22(21)29(31)32/h3-11,16-17H,2,12-15,18H2,1H3
InChIKeyHDVYSJXDFJBUFH-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.93
Rot. Bonds8

About [3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone

[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 39126866) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is [3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
PubChem CID39126866
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
SMILESCCOc1cc(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)ccc1OCc1cccnc1
InChIInChI=1S/C25H26N4O5/c1-2-33-24-16-20(9-10-23(24)34-18-19-6-5-11-26-17-19)25(30)28-14-12-27(13-15-28)21-7-3-4-8-22(21)29(31)32/h3-11,16-17H,2,12-15,18H2,1H3
InChIKeyHDVYSJXDFJBUFH-UHFFFAOYSA-N
XLogP3.93
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 46671432
tert-butyl 4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazine-1-carboxylate
CID 46588457
(4-aminopiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119374059
4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 55599513
N-benzyl-2-[4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]acetamide
CID 30838266
[4-(2-ethoxyphenyl)piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 7922217
(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825582
(2S)-4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]morpholine-2-carboxylic acid
CID 125120497
N-cyclohexyl-2-[4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]acetamide
CID 138996096
2-[4-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55683067
[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(2R)-2-phenylpyrrolidin-1-yl]methanone
CID 39688623
[3-(aminomethyl)pyrrolidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119484480

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone (CID 39126866) is [3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone is CCOc1cc(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)ccc1OCc1cccnc1.
What is the InChIKey of [3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is HDVYSJXDFJBUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-2-33-24-16-20(9-10-23(24)34-18-19-6-5-11-26-17-19)25(30)28-14-12-27(13-15-28)21-7-3-4-8-22(21)29(31)32/h3-11,16-17H,2,12-15,18H2,1H3.
What are the key properties of [3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 462.51 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 39126866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).