1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine

C20H25N3O4 — CID 1126227

IUPAC1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
SMILESCOc1cc(CN2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc(OC)c1
InChIInChI=1S/C20H25N3O4/c1-26-19-11-17(12-20(13-19)27-2)15-22-8-6-21(7-9-22)14-16-4-3-5-18(10-16)23(24)25/h3-5,10-13H,6-9,14-15H2,1-2H3
InChIKeyOUNPRFGKKREEDF-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.93
Rot. Bonds7

About 1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine

1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine (PubChem CID 1126227) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
PubChem CID1126227
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
SMILESCOc1cc(CN2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc(OC)c1
InChIInChI=1S/C20H25N3O4/c1-26-19-11-17(12-20(13-19)27-2)15-22-8-6-21(7-9-22)14-16-4-3-5-18(10-16)23(24)25/h3-5,10-13H,6-9,14-15H2,1-2H3
InChIKeyOUNPRFGKKREEDF-UHFFFAOYSA-N
XLogP2.93
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.93
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

1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 737879
1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
CID 782292
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367131
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126218
4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
CID 80702376
1-[(3-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1126264
2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 63101709
1-[(4-methoxynaphthalen-1-yl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126206
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 5093015
N-methyl-1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922248
4-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-2-nitroaniline
CID 166400942

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine (CID 1126227) is 1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine is COc1cc(CN2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc(OC)c1.
What is the InChIKey of 1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine?
The InChIKey is OUNPRFGKKREEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-26-19-11-17(12-20(13-19)27-2)15-22-8-6-21(7-9-22)14-16-4-3-5-18(10-16)23(24)25/h3-5,10-13H,6-9,14-15H2,1-2H3.
What are the key properties of 1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine?
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine has a molecular weight of 371.44 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 1126227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).