1-[(3-nitrophenyl)methyl]-4-phenylpiperazine

C17H19N3O2 — CID 765516

IUPAC1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
SMILESO=[N+]([O-])c1cccc(CN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C17H19N3O2/c21-20(22)17-8-4-5-15(13-17)14-18-9-11-19(12-10-18)16-6-2-1-3-7-16/h1-8,13H,9-12,14H2
InChIKeyHUCRAJMTPDPXSU-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.92
Rot. Bonds4

About 1-[(3-nitrophenyl)methyl]-4-phenylpiperazine

1-[(3-nitrophenyl)methyl]-4-phenylpiperazine (PubChem CID 765516) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-[(3-nitrophenyl)methyl]-4-phenylpiperazine.

Molecular Properties

Compound Name1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
PubChem CID765516
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
SMILESO=[N+]([O-])c1cccc(CN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C17H19N3O2/c21-20(22)17-8-4-5-15(13-17)14-18-9-11-19(12-10-18)16-6-2-1-3-7-16/h1-8,13H,9-12,14H2
InChIKeyHUCRAJMTPDPXSU-UHFFFAOYSA-N
XLogP2.92
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenol
CID 36839446
1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
CID 782292
2-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyridazin-3-one
CID 171998649
1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 5093015
1-(4-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 2838112
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126227
1-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367306
2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 63101709
4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
CID 80702376
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367131
1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2900147
1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
CID 17366338

Frequently Asked Questions

What is the IUPAC name of 1-[(3-nitrophenyl)methyl]-4-phenylpiperazine?
The IUPAC name of 1-[(3-nitrophenyl)methyl]-4-phenylpiperazine (CID 765516) is 1-[(3-nitrophenyl)methyl]-4-phenylpiperazine.
What is the SMILES notation for 1-[(3-nitrophenyl)methyl]-4-phenylpiperazine?
The canonical SMILES for 1-[(3-nitrophenyl)methyl]-4-phenylpiperazine is O=[N+]([O-])c1cccc(CN2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of 1-[(3-nitrophenyl)methyl]-4-phenylpiperazine?
The InChIKey is HUCRAJMTPDPXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c21-20(22)17-8-4-5-15(13-17)14-18-9-11-19(12-10-18)16-6-2-1-3-7-16/h1-8,13H,9-12,14H2.
What are the key properties of 1-[(3-nitrophenyl)methyl]-4-phenylpiperazine?
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine has a molecular weight of 297.36 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-nitrophenyl)methyl]-4-phenylpiperazine is sourced from PubChem (CID 765516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).