1-[(4-nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine

C20H25N3O2 — CID 2162901

IUPAC1-[(4-nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine
SMILESO=[N+]([O-])c1ccc(CN2CCN(CCCc3ccccc3)CC2)cc1
InChIInChI=1S/C20H25N3O2/c24-23(25)20-10-8-19(9-11-20)17-22-15-13-21(14-16-22)12-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-11H,4,7,12-17H2
InChIKeyRAKOBFULBHOLNO-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.35
Rot. Bonds7

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

1-[(4-nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine (PubChem CID 2162901) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine
PubChem CID2162901
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name1-[(4-nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine
SMILESO=[N+]([O-])c1ccc(CN2CCN(CCCc3ccccc3)CC2)cc1
InChIInChI=1S/C20H25N3O2/c24-23(25)20-10-8-19(9-11-20)17-22-15-13-21(14-16-22)12-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-11H,4,7,12-17H2
InChIKeyRAKOBFULBHOLNO-UHFFFAOYSA-N
XLogP3.35
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.35
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

1,4-Dimethylamino-4-nitrostilbene
CID 5377793
Piperazine, 1-phenethyl-4-phenyl-
CID 120540
1-Benzyl-N-(2-nitrophenyl)piperidin-4-amine
CID 81675
Phenylpropylamine derivative 3
CID 46212857
1-Phenyl-4-(3-phenylpropyl)piperazine
CID 743379
(4-Benzyl-piperazin-1-yl)-(2-nitro-benzylidene)-amine
CID 5342883
LY 97241
CID 175064
1-(4-Nitrophenethyl)pyrrolidine
CID 10536901
(2R)-2-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 23635021
4-[(4-dimethylaminophenyl)-(4-nitrophenyl)methyl]-N,N-dimethyl-aniline
CID 220490
1-Phenyl-4-(4-phenyl-butyl)-piperazine
CID 15723883
2-Methyl-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine
CID 60509567

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine?
The IUPAC name of 1-[(4-nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine (CID 2162901) is 1-[(4-nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine is O=[N+]([O-])c1ccc(CN2CCN(CCCc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[(4-nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine?
The InChIKey is RAKOBFULBHOLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c24-23(25)20-10-8-19(9-11-20)17-22-15-13-21(14-16-22)12-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-11H,4,7,12-17H2.
What are the key properties of 1-[(4-nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine?
1-[(4-nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine has a molecular weight of 339.44 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine is sourced from PubChem (CID 2162901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).