1-[(3-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine

C21H27N3O5 — CID 1126264

IUPAC1-[(3-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c(OC)c1OC
InChIInChI=1S/C21H27N3O5/c1-27-19-8-7-17(20(28-2)21(19)29-3)15-23-11-9-22(10-12-23)14-16-5-4-6-18(13-16)24(25)26/h4-8,13H,9-12,14-15H2,1-3H3
InChIKeyFPYOPAQZSIVYCB-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.94
Rot. Bonds8

About 1-[(3-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine

1-[(3-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine (PubChem CID 1126264) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 1-[(3-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(3-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
PubChem CID1126264
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name1-[(3-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c(OC)c1OC
InChIInChI=1S/C21H27N3O5/c1-27-19-8-7-17(20(28-2)21(19)29-3)15-23-11-9-22(10-12-23)14-16-5-4-6-18(13-16)24(25)26/h4-8,13H,9-12,14-15H2,1-3H3
InChIKeyFPYOPAQZSIVYCB-UHFFFAOYSA-N
XLogP2.94
TPSA77.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methoxynaphthalen-1-yl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126206
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126218
methyl 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 9127839
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126227
(3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 33078343
1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 5093015
1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
CID 782292
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 2880183
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367131
1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine
CID 57421477
1-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367306
1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 737879

Frequently Asked Questions

What is the IUPAC name of 1-[(3-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
The IUPAC name of 1-[(3-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine (CID 1126264) is 1-[(3-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-[(3-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-[(3-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine is COc1ccc(CN2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c(OC)c1OC.
What is the InChIKey of 1-[(3-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
The InChIKey is FPYOPAQZSIVYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-27-19-8-7-17(20(28-2)21(19)29-3)15-23-11-9-22(10-12-23)14-16-5-4-6-18(13-16)24(25)26/h4-8,13H,9-12,14-15H2,1-3H3.
What are the key properties of 1-[(3-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
1-[(3-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine has a molecular weight of 401.46 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine is sourced from PubChem (CID 1126264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).