2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone

C22H25N3O5 — CID 26556011

IUPAC2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESC/C=C/c1ccc(OCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)c(OC)c1
InChIInChI=1S/C22H25N3O5/c1-3-6-17-9-10-20(21(15-17)29-2)30-16-22(26)24-13-11-23(12-14-24)18-7-4-5-8-19(18)25(27)28/h3-10,15H,11-14,16H2,1-2H3/b6-3+
InChIKeyGYUJWUXQFKFRCB-ZZXKWVIFSA-N
MW411.46 g/mol
LogP3.36
Rot. Bonds7

About 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone

2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 26556011) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID26556011
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESC/C=C/c1ccc(OCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)c(OC)c1
InChIInChI=1S/C22H25N3O5/c1-3-6-17-9-10-20(21(15-17)29-2)30-16-22(26)24-13-11-23(12-14-24)18-7-4-5-8-19(18)25(27)28/h3-10,15H,11-14,16H2,1-2H3/b6-3+
InChIKeyGYUJWUXQFKFRCB-ZZXKWVIFSA-N
XLogP3.36
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.36
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

methyl (E)-3-[3-methoxy-4-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]prop-2-enoate
CID 36928018
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methoxy-4-prop-1-enylphenoxy)ethanone
CID 74514826
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone
CID 26959594
3-(3,4-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 26555992
ethyl 4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]piperazine-1-carboxylate
CID 36860916
2-(3,4-dimethylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825521
2-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 97430729
2-(2-bromo-4-fluorophenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 34890586
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[(2-nitrophenyl)methyl]acetamide
CID 87004905
2-(2-methoxyphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 30731868
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 18270392
2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzamide
CID 55413269

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (CID 26556011) is 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is C/C=C/c1ccc(OCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)c(OC)c1.
What is the InChIKey of 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is GYUJWUXQFKFRCB-ZZXKWVIFSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-3-6-17-9-10-20(21(15-17)29-2)30-16-22(26)24-13-11-23(12-14-24)18-7-4-5-8-19(18)25(27)28/h3-10,15H,11-14,16H2,1-2H3/b6-3+.
What are the key properties of 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 411.46 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 26556011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).