1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine

C22H27N3O4 — CID 1376999

IUPAC1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCOc1cc(CN2CCN(C/C=C/c3ccccc3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H27N3O4/c1-28-21-15-19(20(25(26)27)16-22(21)29-2)17-24-13-11-23(12-14-24)10-6-9-18-7-4-3-5-8-18/h3-9,15-16H,10-14,17H2,1-2H3/b9-6+
InChIKeySUSHZKJWXCYYRB-RMKNXTFCSA-N
MW397.48 g/mol
LogP3.44
Rot. Bonds8

About 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine

1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (PubChem CID 1376999) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
PubChem CID1376999
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCOc1cc(CN2CCN(C/C=C/c3ccccc3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H27N3O4/c1-28-21-15-19(20(25(26)27)16-22(21)29-2)17-24-13-11-23(12-14-24)10-6-9-18-7-4-3-5-8-18/h3-9,15-16H,10-14,17H2,1-2H3/b9-6+
InChIKeySUSHZKJWXCYYRB-RMKNXTFCSA-N
XLogP3.44
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.44
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

4,5-Dimethoxy-2-nitrotoluene
CID 139040
2-Methoxy-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-6-nitrophenol
CID 1375657
1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-nitrobenzyl)piperazine
CID 1126293
1-(2-Fluorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 1069651
4-Benzyl-1-(4,5-dimethoxy-2-nitrobenzyl)piperidine
CID 1377125
1-Ethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 2173537
6,7-dimethoxy-1-(5-methoxy-2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
CID 42598724
1-[(6-Nitro-1,3-benzodioxol-5-yl)methyl]-4-phenylpiperazine
CID 791323
1-Methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 791321
(4,5-Dimethoxy-2-nitrophenyl)(4-phenylpiperazin-1-yl)methanone
CID 1116202
1-[4-(4,5-Dimethoxy-2-nitro-benzyl)-piperazin-1-yl]-3-methyl-butan-1-one
CID 1203198
1-(2-Fluorophenyl)-4-{2-nitro-4,5-dimethoxybenzyl}piperazine
CID 1240297

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The IUPAC name of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (CID 1376999) is 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.
What is the SMILES notation for 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The canonical SMILES for 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is COc1cc(CN2CCN(C/C=C/c3ccccc3)CC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The InChIKey is SUSHZKJWXCYYRB-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-28-21-15-19(20(25(26)27)16-22(21)29-2)17-24-13-11-23(12-14-24)10-6-9-18-7-4-3-5-8-18/h3-9,15-16H,10-14,17H2,1-2H3/b9-6+.
What are the key properties of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine has a molecular weight of 397.48 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is sourced from PubChem (CID 1376999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).