(4-bromophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone

C20H21BrN6O2 — CID 30938413

IUPAC(4-bromophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C20H21BrN6O2/c1-29-18-8-6-17(7-9-18)27-19(22-23-24-27)14-25-10-12-26(13-11-25)20(28)15-2-4-16(21)5-3-15/h2-9H,10-14H2,1H3
InChIKeySVNAEMJDCHBLMY-UHFFFAOYSA-N
MW457.33 g/mol
LogP2.39
Rot. Bonds5

About (4-bromophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone

(4-bromophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone (PubChem CID 30938413) has the molecular formula C20H21BrN6O2 and a molecular weight of 457.33 g/mol. Its IUPAC name is (4-bromophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
PubChem CID30938413
Molecular FormulaC20H21BrN6O2
Molecular Weight457.33 g/mol
Exact Mass456.09
IUPAC Name(4-bromophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C20H21BrN6O2/c1-29-18-8-6-17(7-9-18)27-19(22-23-24-27)14-25-10-12-26(13-11-25)20(28)15-2-4-16(21)5-3-15/h2-9H,10-14H2,1H3
InChIKeySVNAEMJDCHBLMY-UHFFFAOYSA-N
XLogP2.39
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'tetrazole_A(1)', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937802
(4-fluorophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938400
(4-ethoxyphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]methanone
CID 30936153
[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 30938426
[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 30938779
(4-fluorophenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30858119
[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 30938716
3-chloro-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 30938356
1H-indol-3-yl-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30858410
[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 30938424
[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 30936586
(2,4-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937070

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (4-bromophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone (CID 30938413) is (4-bromophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone is COc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of (4-bromophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is SVNAEMJDCHBLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN6O2/c1-29-18-8-6-17(7-9-18)27-19(22-23-24-27)14-25-10-12-26(13-11-25)20(28)15-2-4-16(21)5-3-15/h2-9H,10-14H2,1H3.
What are the key properties of (4-bromophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
(4-bromophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 457.33 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 30938413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).