[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone

C21H25N3O5 — CID 27846448

IUPAC[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
SMILESCOc1ccc(OCCN2CCN(C(=O)c3ccc([N+](=O)[O-])c(C)c3)CC2)cc1
InChIInChI=1S/C21H25N3O5/c1-16-15-17(3-8-20(16)24(26)27)21(25)23-11-9-22(10-12-23)13-14-29-19-6-4-18(28-2)5-7-19/h3-8,15H,9-14H2,1-2H3
InChIKeyIKHYUOODEPBWSN-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.75
Rot. Bonds7

About [4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone

[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone (PubChem CID 27846448) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is [4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
PubChem CID27846448
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
SMILESCOc1ccc(OCCN2CCN(C(=O)c3ccc([N+](=O)[O-])c(C)c3)CC2)cc1
InChIInChI=1S/C21H25N3O5/c1-16-15-17(3-8-20(16)24(26)27)21(25)23-11-9-22(10-12-23)13-14-29-19-6-4-18(28-2)5-7-19/h3-8,15H,9-14H2,1-2H3
InChIKeyIKHYUOODEPBWSN-UHFFFAOYSA-N
XLogP2.75
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(4-ethoxyphenyl)-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 71571371
(4-methoxyphenyl)-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638198
(3-methyl-4-nitrophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 95753469
(3-methyl-4-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 41418666
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 31112745
(4-ethylphenyl)-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 71571378
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 27846376
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 27846514
N-(3-methoxypropyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]acetamide
CID 8945123
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 27847337
methyl 5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-nitrobenzoate
CID 36530475
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 30870244

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone?
The IUPAC name of [4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone (CID 27846448) is [4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone.
What is the SMILES notation for [4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone?
The canonical SMILES for [4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone is COc1ccc(OCCN2CCN(C(=O)c3ccc([N+](=O)[O-])c(C)c3)CC2)cc1.
What is the InChIKey of [4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone?
The InChIKey is IKHYUOODEPBWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-16-15-17(3-8-20(16)24(26)27)21(25)23-11-9-22(10-12-23)13-14-29-19-6-4-18(28-2)5-7-19/h3-8,15H,9-14H2,1-2H3.
What are the key properties of [4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone?
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone has a molecular weight of 399.45 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone is sourced from PubChem (CID 27846448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).