[2-methoxy-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]prop-1-enyl]phenyl] acetate

C22H25N3O5 — CID 3773528

IUPAC[2-methoxy-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]prop-1-enyl]phenyl] acetate
SMILESCOc1cc(C=CCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1OC(C)=O
InChIInChI=1S/C22H25N3O5/c1-17(26)30-21-10-5-18(16-22(21)29-2)4-3-11-23-12-14-24(15-13-23)19-6-8-20(9-7-19)25(27)28/h3-10,16H,11-15H2,1-2H3
InChIKeyLJQMZWSLZQMCEF-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.36
Rot. Bonds7

About [2-methoxy-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]prop-1-enyl]phenyl] acetate

[2-methoxy-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]prop-1-enyl]phenyl] acetate (PubChem CID 3773528) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is [2-methoxy-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]prop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]prop-1-enyl]phenyl] acetate
PubChem CID3773528
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name[2-methoxy-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]prop-1-enyl]phenyl] acetate
SMILESCOc1cc(C=CCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1OC(C)=O
InChIInChI=1S/C22H25N3O5/c1-17(26)30-21-10-5-18(16-22(21)29-2)4-3-11-23-12-14-24(15-13-23)19-6-8-20(9-7-19)25(27)28/h3-10,16H,11-15H2,1-2H3
InChIKeyLJQMZWSLZQMCEF-UHFFFAOYSA-N
XLogP3.36
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors7
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 ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(4-cyclohexylpiperazin-1-yl)prop-1-enyl]-2-methoxyphenyl] acetate
CID 4665142
[4-[(Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-1-enyl]-2-methoxyphenyl] acetate
CID 74228003
[4-[(Z)-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]-2-methoxyphenyl] acetate
CID 74224118
1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]ethanone
CID 8590975
[2-methoxy-4-[(E)-4-nitropent-1-enyl]phenyl] acetate
CID 13436227
1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838017
[2-methoxy-4-[(4-piperazin-4-ium-1-ylphenyl)iminomethyl]phenyl] 4-nitrobenzoate
CID 6961191
3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl acetate
CID 613644
(E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 9273218
[2-methoxy-4-(2-nitroprop-1-enyl)phenyl] acetate
CID 4223737
N-(2-methoxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 8688749
(E)-3-(2-methoxy-5-methylphenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 7601941

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]prop-1-enyl]phenyl] acetate?
The IUPAC name of [2-methoxy-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]prop-1-enyl]phenyl] acetate (CID 3773528) is [2-methoxy-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]prop-1-enyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]prop-1-enyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]prop-1-enyl]phenyl] acetate is COc1cc(C=CCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1OC(C)=O.
What is the InChIKey of [2-methoxy-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]prop-1-enyl]phenyl] acetate?
The InChIKey is LJQMZWSLZQMCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-17(26)30-21-10-5-18(16-22(21)29-2)4-3-11-23-12-14-24(15-13-23)19-6-8-20(9-7-19)25(27)28/h3-10,16H,11-15H2,1-2H3.
What are the key properties of [2-methoxy-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]prop-1-enyl]phenyl] acetate?
[2-methoxy-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]prop-1-enyl]phenyl] acetate has a molecular weight of 411.46 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]prop-1-enyl]phenyl] acetate is sourced from PubChem (CID 3773528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).