1-[3-[2-[(E)-2-(2-bromophenyl)ethenyl]-4-nitrophenoxy]propyl]-4-(2-methoxyphenyl)piperazine;hydrochloride

C28H31BrClN3O4 — CID 46219288

IUPAC1-[3-[2-[(E)-2-(2-bromophenyl)ethenyl]-4-nitrophenoxy]propyl]-4-(2-methoxyphenyl)piperazine;hydrochloride
SMILESCOc1ccccc1N1CCN(CCCOc2ccc([N+](=O)[O-])cc2/C=C/c2ccccc2Br)CC1.Cl
InChIInChI=1S/C28H30BrN3O4.ClH/c1-35-28-10-5-4-9-26(28)31-18-16-30(17-19-31)15-6-20-36-27-14-13-24(32(33)34)21-23(27)12-11-22-7-2-3-8-25(22)29;/h2-5,7-14,21H,6,15-20H2,1H3;1H/b12-11+;
InChIKeyFWJMTODHCAZDIL-CALJPSDSSA-N
MW588.93 g/mol
LogP6.55
Rot. Bonds10

About 1-[3-[2-[(E)-2-(2-bromophenyl)ethenyl]-4-nitrophenoxy]propyl]-4-(2-methoxyphenyl)piperazine;hydrochloride

1-[3-[2-[(E)-2-(2-bromophenyl)ethenyl]-4-nitrophenoxy]propyl]-4-(2-methoxyphenyl)piperazine;hydrochloride (PubChem CID 46219288) has the molecular formula C28H31BrClN3O4 and a molecular weight of 588.93 g/mol. Its IUPAC name is 1-[3-[2-[(E)-2-(2-bromophenyl)ethenyl]-4-nitrophenoxy]propyl]-4-(2-methoxyphenyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-[3-[2-[(E)-2-(2-bromophenyl)ethenyl]-4-nitrophenoxy]propyl]-4-(2-methoxyphenyl)piperazine;hydrochloride
PubChem CID46219288
Molecular FormulaC28H31BrClN3O4
Molecular Weight588.93 g/mol
Exact Mass587.12
IUPAC Name1-[3-[2-[(E)-2-(2-bromophenyl)ethenyl]-4-nitrophenoxy]propyl]-4-(2-methoxyphenyl)piperazine;hydrochloride
SMILESCOc1ccccc1N1CCN(CCCOc2ccc([N+](=O)[O-])cc2/C=C/c2ccccc2Br)CC1.Cl
InChIInChI=1S/C28H30BrN3O4.ClH/c1-35-28-10-5-4-9-26(28)31-18-16-30(17-19-31)15-6-20-36-27-14-13-24(32(33)34)21-23(27)12-11-22-7-2-3-8-25(22)29;/h2-5,7-14,21H,6,15-20H2,1H3;1H/b12-11+;
InChIKeyFWJMTODHCAZDIL-CALJPSDSSA-N
XLogP6.55
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.93
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-(2-bromophenyl)ethenyl]-4-nitrophenoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 75152582
1-(2-methoxy-5-nitrophenyl)-4-propylpiperazine
CID 167339797
4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-2-nitroaniline
CID 11440188
1-bromo-2-methoxy-4-nitrobenzene;1-ethyl-4-(2-methoxy-4-nitrophenyl)piperazine
CID 158670108
3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 33397551
4-[4-(2-methoxyphenyl)piperazin-1-yl]butanenitrile
CID 586071
1-(2-methoxyphenyl)-4-pent-4-ynylpiperazine
CID 112548439
2-[3-(4-methylpiperazin-1-yl)propoxy]-5-nitroaniline
CID 39217496
azanium 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-nitrobenzoate
CID 132797537
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
1-(2-fluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine
CID 31628269
2-(2-methoxyphenoxy)-5-nitrobenzaldehyde
CID 43113890

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(E)-2-(2-bromophenyl)ethenyl]-4-nitrophenoxy]propyl]-4-(2-methoxyphenyl)piperazine;hydrochloride?
The IUPAC name of 1-[3-[2-[(E)-2-(2-bromophenyl)ethenyl]-4-nitrophenoxy]propyl]-4-(2-methoxyphenyl)piperazine;hydrochloride (CID 46219288) is 1-[3-[2-[(E)-2-(2-bromophenyl)ethenyl]-4-nitrophenoxy]propyl]-4-(2-methoxyphenyl)piperazine;hydrochloride.
What is the SMILES notation for 1-[3-[2-[(E)-2-(2-bromophenyl)ethenyl]-4-nitrophenoxy]propyl]-4-(2-methoxyphenyl)piperazine;hydrochloride?
The canonical SMILES for 1-[3-[2-[(E)-2-(2-bromophenyl)ethenyl]-4-nitrophenoxy]propyl]-4-(2-methoxyphenyl)piperazine;hydrochloride is COc1ccccc1N1CCN(CCCOc2ccc([N+](=O)[O-])cc2/C=C/c2ccccc2Br)CC1.Cl.
What is the InChIKey of 1-[3-[2-[(E)-2-(2-bromophenyl)ethenyl]-4-nitrophenoxy]propyl]-4-(2-methoxyphenyl)piperazine;hydrochloride?
The InChIKey is FWJMTODHCAZDIL-CALJPSDSSA-N. The full InChI is InChI=1S/C28H30BrN3O4.ClH/c1-35-28-10-5-4-9-26(28)31-18-16-30(17-19-31)15-6-20-36-27-14-13-24(32(33)34)21-23(27)12-11-22-7-2-3-8-25(22)29;/h2-5,7-14,21H,6,15-20H2,1H3;1H/b12-11+;.
What are the key properties of 1-[3-[2-[(E)-2-(2-bromophenyl)ethenyl]-4-nitrophenoxy]propyl]-4-(2-methoxyphenyl)piperazine;hydrochloride?
1-[3-[2-[(E)-2-(2-bromophenyl)ethenyl]-4-nitrophenoxy]propyl]-4-(2-methoxyphenyl)piperazine;hydrochloride has a molecular weight of 588.93 g/mol, XLogP of 6.55, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(E)-2-(2-bromophenyl)ethenyl]-4-nitrophenoxy]propyl]-4-(2-methoxyphenyl)piperazine;hydrochloride is sourced from PubChem (CID 46219288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).