1-benzyl-4-(4-nitro-3-pyridinyl)piperazine

C16H18N4O2 — CID 71651530

IUPAC1-benzyl-4-(4-nitro-3-pyridinyl)piperazine
SMILESO=[N+]([O-])c1ccncc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H18N4O2/c21-20(22)15-6-7-17-12-16(15)19-10-8-18(9-11-19)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyYZOMGPPCHFCPAQ-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.31
Rot. Bonds4

About 1-benzyl-4-(4-nitro-3-pyridinyl)piperazine

1-benzyl-4-(4-nitro-3-pyridinyl)piperazine (PubChem CID 71651530) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-benzyl-4-(4-nitro-3-pyridinyl)piperazine.

Molecular Properties

Compound Name1-benzyl-4-(4-nitro-3-pyridinyl)piperazine
PubChem CID71651530
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name1-benzyl-4-(4-nitro-3-pyridinyl)piperazine
SMILESO=[N+]([O-])c1ccncc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H18N4O2/c21-20(22)15-6-7-17-12-16(15)19-10-8-18(9-11-19)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyYZOMGPPCHFCPAQ-UHFFFAOYSA-N
XLogP2.31
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.31
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'}

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Related Compounds

5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline
CID 17487002
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
1-benzyl-4-[4-(chloromethyl)-3-pyridinyl]piperazine
CID 105067248
1-benzyl-4-(4-nitro-1H-pyrazol-5-yl)piperazine
CID 4767803
1-benzyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
CID 168512953
[3-(4-benzylpiperazin-1-yl)-4-pyridinyl]methanol
CID 105066656
3-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-5-pyridin-3-yl-1,2,4-oxadiazole
CID 46263686
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-3-ylmethyl)piperazine
CID 24606737
1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 3916685
1-(3-chloro-4-pyridinyl)-4-(pyridin-3-ylmethyl)piperazine
CID 133351662
(4-benzyl-1,4-diazepan-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 16613193
4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9187044

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-nitro-3-pyridinyl)piperazine?
The IUPAC name of 1-benzyl-4-(4-nitro-3-pyridinyl)piperazine (CID 71651530) is 1-benzyl-4-(4-nitro-3-pyridinyl)piperazine.
What is the SMILES notation for 1-benzyl-4-(4-nitro-3-pyridinyl)piperazine?
The canonical SMILES for 1-benzyl-4-(4-nitro-3-pyridinyl)piperazine is O=[N+]([O-])c1ccncc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-(4-nitro-3-pyridinyl)piperazine?
The InChIKey is YZOMGPPCHFCPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c21-20(22)15-6-7-17-12-16(15)19-10-8-18(9-11-19)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2.
What are the key properties of 1-benzyl-4-(4-nitro-3-pyridinyl)piperazine?
1-benzyl-4-(4-nitro-3-pyridinyl)piperazine has a molecular weight of 298.35 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-nitro-3-pyridinyl)piperazine is sourced from PubChem (CID 71651530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).