1-benzyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine

C21H26N4O2 — CID 168512953

IUPAC1-benzyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)cc1N1CCCC1
InChIInChI=1S/C21H26N4O2/c26-25(27)20-9-8-19(16-21(20)24-10-4-5-11-24)23-14-12-22(13-15-23)17-18-6-2-1-3-7-18/h1-3,6-9,16H,4-5,10-15,17H2
InChIKeyLDUBHIMYKDBEPN-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.52
Rot. Bonds5

About 1-benzyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine

1-benzyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine (PubChem CID 168512953) has the molecular formula C21H26N4O2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-benzyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine.

Molecular Properties

Compound Name1-benzyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
PubChem CID168512953
Molecular FormulaC21H26N4O2
Molecular Weight366.46 g/mol
Exact Mass366.21
IUPAC Name1-benzyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)cc1N1CCCC1
InChIInChI=1S/C21H26N4O2/c26-25(27)20-9-8-19(16-21(20)24-10-4-5-11-24)23-14-12-22(13-15-23)17-18-6-2-1-3-7-18/h1-3,6-9,16H,4-5,10-15,17H2
InChIKeyLDUBHIMYKDBEPN-UHFFFAOYSA-N
XLogP3.52
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.52
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

1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid
CID 166791983
2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]benzaldehyde
CID 87381804
1-benzyl-4-(4-nitro-3-pyridinyl)piperazine
CID 71651530
2-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 15998527
1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 2979481
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
naphthalen-1-yl-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 5174506
1-morpholin-4-yl-2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 2867505
(2E)-N'-[5-(4-benzylpiperazin-1-yl)-2-nitrophenyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide
CID 135839454
2-(2-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 2974991
5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline
CID 17487002

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine?
The IUPAC name of 1-benzyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine (CID 168512953) is 1-benzyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine.
What is the SMILES notation for 1-benzyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine?
The canonical SMILES for 1-benzyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine is O=[N+]([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)cc1N1CCCC1.
What is the InChIKey of 1-benzyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine?
The InChIKey is LDUBHIMYKDBEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c26-25(27)20-9-8-19(16-21(20)24-10-4-5-11-24)23-14-12-22(13-15-23)17-18-6-2-1-3-7-18/h1-3,6-9,16H,4-5,10-15,17H2.
What are the key properties of 1-benzyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine?
1-benzyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine has a molecular weight of 366.46 g/mol, XLogP of 3.52, 5 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-pyrrolidin-1-ylphenyl)piperazine is sourced from PubChem (CID 168512953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).