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

C17H19N3O2 — CID 165348222

IUPAC1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine
SMILESCc1cc(N2CCN(c3ccccc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O2/c1-14-13-16(7-8-17(14)20(21)22)19-11-9-18(10-12-19)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3
InChIKeyQYHFPXSJCVXSRJ-UHFFFAOYSA-N
MW297.36 g/mol
LogP3.23
Rot. Bonds3

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

1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine (PubChem CID 165348222) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine.

Molecular Properties

Compound Name1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine
PubChem CID165348222
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine
SMILESCc1cc(N2CCN(c3ccccc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O2/c1-14-13-16(7-8-17(14)20(21)22)19-11-9-18(10-12-19)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3
InChIKeyQYHFPXSJCVXSRJ-UHFFFAOYSA-N
XLogP3.23
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-methyl-4-nitrophenyl)azepane
CID 23103808
1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine
CID 58723413
4-(3-methyl-4-nitrophenyl)thiomorpholine
CID 11514222
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
1-(3-methyl-4-nitrophenyl)-1,4-diazepane
CID 13007953
[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]methanol
CID 47281098
1-(3-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 22320998
2-methyl-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]benzamide
CID 47053984
2-(4-methylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)isoindole-1,3-dione
CID 23827000
1-[2-(2-methoxyethoxy)ethyl]-4-(3-methyl-4-nitrophenyl)piperazine
CID 126838500
(3R)-1-(3-methyl-4-nitrophenyl)piperidine-3-carboxylic acid
CID 26597625
1-(5-bromothiophen-2-yl)sulfonyl-4-(3-methyl-4-nitrophenyl)piperazine
CID 52673640

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine?
The IUPAC name of 1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine (CID 165348222) is 1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine.
What is the SMILES notation for 1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine?
The canonical SMILES for 1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine is Cc1cc(N2CCN(c3ccccc3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine?
The InChIKey is QYHFPXSJCVXSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-14-13-16(7-8-17(14)20(21)22)19-11-9-18(10-12-19)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3.
What are the key properties of 1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine?
1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine has a molecular weight of 297.36 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine is sourced from PubChem (CID 165348222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).