2-(4-methylphenoxy)-1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]ethanone

C20H23N3O4 — CID 1364849

IUPAC2-(4-methylphenoxy)-1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H23N3O4/c1-16-6-8-18(9-7-16)27-15-20(24)22-12-10-21(11-13-22)14-17-4-2-3-5-19(17)23(25)26/h2-9H,10-15H2,1H3
InChIKeyHEHWPJJECDMNTO-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.63
Rot. Bonds6

About 2-(4-methylphenoxy)-1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]ethanone

2-(4-methylphenoxy)-1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 1364849) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylphenoxy)-1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]ethanone
PubChem CID1364849
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name2-(4-methylphenoxy)-1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H23N3O4/c1-16-6-8-18(9-7-16)27-15-20(24)22-12-10-21(11-13-22)14-17-4-2-3-5-19(17)23(25)26/h2-9H,10-15H2,1H3
InChIKeyHEHWPJJECDMNTO-UHFFFAOYSA-N
XLogP2.63
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.63
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

1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 99247163
1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
CID 17366525
1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-2-phenoxyethanone
CID 46998642
1-[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 120848138
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 39566306
2-(4-chlorophenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
CID 17366265
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 39572412
2-(4-chlorophenoxy)-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19293287
1-[(4-methoxyphenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 9130212
1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 1126121
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536873
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenoxyphenoxy)ethanone
CID 26023012

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-methylphenoxy)-1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]ethanone (CID 1364849) is 2-(4-methylphenoxy)-1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methylphenoxy)-1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-methylphenoxy)-1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]ethanone is Cc1ccc(OCC(=O)N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)-1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is HEHWPJJECDMNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-16-6-8-18(9-7-16)27-15-20(24)22-12-10-21(11-13-22)14-17-4-2-3-5-19(17)23(25)26/h2-9H,10-15H2,1H3.
What are the key properties of 2-(4-methylphenoxy)-1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]ethanone?
2-(4-methylphenoxy)-1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 369.42 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 1364849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).