1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine

C19H22BrN3O3 — CID 1126218

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1Br
InChIInChI=1S/C19H22BrN3O3/c1-26-19-6-5-16(12-18(19)20)14-22-9-7-21(8-10-22)13-15-3-2-4-17(11-15)23(24)25/h2-6,11-12H,7-10,13-14H2,1H3
InChIKeyRNBNIJRPZQEZIF-UHFFFAOYSA-N
MW420.31 g/mol
LogP3.68
Rot. Bonds6

About 1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine

1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine (PubChem CID 1126218) has the molecular formula C19H22BrN3O3 and a molecular weight of 420.31 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
PubChem CID1126218
Molecular FormulaC19H22BrN3O3
Molecular Weight420.31 g/mol
Exact Mass419.08
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1Br
InChIInChI=1S/C19H22BrN3O3/c1-26-19-6-5-16(12-18(19)20)14-22-9-7-21(8-10-22)13-15-3-2-4-17(11-15)23(24)25/h2-6,11-12H,7-10,13-14H2,1H3
InChIKeyRNBNIJRPZQEZIF-UHFFFAOYSA-N
XLogP3.68
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 1067931
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1012703
1-[(3-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1126264
1-[(4-methoxynaphthalen-1-yl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126206
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126227
1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 2903017
(3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 33078343
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367131
1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 737879
1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
CID 782292
1-[(3-bromo-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 1131781
2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 63101709

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine (CID 1126218) is 1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine is COc1ccc(CN2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine?
The InChIKey is RNBNIJRPZQEZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O3/c1-26-19-6-5-16(12-18(19)20)14-22-9-7-21(8-10-22)13-15-3-2-4-17(11-15)23(24)25/h2-6,11-12H,7-10,13-14H2,1H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine?
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine has a molecular weight of 420.31 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 1126218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).