4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine

C20H22N6O2 — CID 3131954

IUPAC4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine
SMILESO=[N+]([O-])c1cccc(-n2nnnc2CN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C20H22N6O2/c27-26(28)19-8-4-7-18(14-19)25-20(21-22-23-25)15-24-11-9-17(10-12-24)13-16-5-2-1-3-6-16/h1-8,14,17H,9-13,15H2
InChIKeyUSKWSHTUUBYTLX-UHFFFAOYSA-N
MW378.44 g/mol
LogP3.03
Rot. Bonds6

About 4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine

4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine (PubChem CID 3131954) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine.

Molecular Properties

Compound Name4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine
PubChem CID3131954
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine
SMILESO=[N+]([O-])c1cccc(-n2nnnc2CN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C20H22N6O2/c27-26(28)19-8-4-7-18(14-19)25-20(21-22-23-25)15-24-11-9-17(10-12-24)13-16-5-2-1-3-6-16/h1-8,14,17H,9-13,15H2
InChIKeyUSKWSHTUUBYTLX-UHFFFAOYSA-N
XLogP3.03
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidin-1-ium
CID 7411188
4-benzyl-1-(3-nitrophenyl)piperidine
CID 11652301
[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 30937585
1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]azepan-1-ium
CID 7411184
5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole
CID 146319143
1-[(3-methylphenyl)methyl]-4-[(1-phenyltetrazol-5-yl)methyl]piperazine
CID 34127088
1-[(1-phenyltetrazol-5-yl)methyl]azepane
CID 47010715
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
4-benzyl-1-(1-phenyltetrazol-5-yl)piperidine
CID 705853
[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 30938426
4-benzyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 136580193
4-benzyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine
CID 2838714

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine?
The IUPAC name of 4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine (CID 3131954) is 4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine.
What is the SMILES notation for 4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine?
The canonical SMILES for 4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine is O=[N+]([O-])c1cccc(-n2nnnc2CN2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of 4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine?
The InChIKey is USKWSHTUUBYTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c27-26(28)19-8-4-7-18(14-19)25-20(21-22-23-25)15-24-11-9-17(10-12-24)13-16-5-2-1-3-6-16/h1-8,14,17H,9-13,15H2.
What are the key properties of 4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine?
4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine has a molecular weight of 378.44 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine is sourced from PubChem (CID 3131954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).