1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(4-methylphenyl)piperazine

C28H32N6 — CID 155545607

IUPAC1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(4-methylphenyl)piperazine
SMILESCc1ccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C28H32N6/c1-23-13-15-26(16-14-23)33-21-19-32(20-22-33)17-8-18-34-28(29-30-31-34)27(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-7,9-16,27H,8,17-22H2,1H3
InChIKeyMVSHCHXKHJQNSQ-UHFFFAOYSA-N
MW452.61 g/mol
LogP4.37
Rot. Bonds8

About 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(4-methylphenyl)piperazine

1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(4-methylphenyl)piperazine (PubChem CID 155545607) has the molecular formula C28H32N6 and a molecular weight of 452.61 g/mol. Its IUPAC name is 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(4-methylphenyl)piperazine.

Molecular Properties

Compound Name1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(4-methylphenyl)piperazine
PubChem CID155545607
Molecular FormulaC28H32N6
Molecular Weight452.61 g/mol
Exact Mass452.27
IUPAC Name1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(4-methylphenyl)piperazine
SMILESCc1ccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C28H32N6/c1-23-13-15-26(16-14-23)33-21-19-32(20-22-33)17-8-18-34-28(29-30-31-34)27(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-7,9-16,27H,8,17-22H2,1H3
InChIKeyMVSHCHXKHJQNSQ-UHFFFAOYSA-N
XLogP4.37
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-((1-benzyl-1H-tetrazol-5-yl)(4-(4-methylpiperazin-1-yl)phenyl)methyl)-4-cyclobutyl-1,4-diazepane
CID 44159636
1-[[1-(3-Methylbutyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 1448648
1-[3-(5-Benzhydryltetrazol-1-yl)propyl]-4-(3-phenylpropyl)piperazine
CID 137635327
1-[4-(5-Benzhydryltetrazol-1-yl)butyl]-4-benzylpiperazine
CID 137656433
(4-{(4-Cyclohexyl-piperazin-1-yl)-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-phenyl)-dimethyl-amine
CID 646036
4-[(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline
CID 650290
1-[(1-Cyclohexyl-1H-tetrazol-5-yl)-p-tolyl-methyl]-2,3-dihydro-1H-indole
CID 3173811
1-[1-(1-Isopropyl-1H-tetrazol-5-yl)-3-methyl-butyl]-4-phenyl-piperazine
CID 3209417
1-Benzyl-4-[(1-benzyl-1H-tetrazol-5-yl)-p-tolyl-methyl]-piperazine
CID 3209688
1-[(4-Fluoro-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-1,2,3,4-tetrahydro-quinoline
CID 3213453
1-(1-Phenethyl-1H-tetrazol-5-ylmethyl)-1,2,3,4-tetrahydro-quinoline
CID 6603629
1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 51360405

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(4-methylphenyl)piperazine?
The IUPAC name of 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(4-methylphenyl)piperazine (CID 155545607) is 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(4-methylphenyl)piperazine.
What is the SMILES notation for 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(4-methylphenyl)piperazine?
The canonical SMILES for 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(4-methylphenyl)piperazine is Cc1ccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(4-methylphenyl)piperazine?
The InChIKey is MVSHCHXKHJQNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6/c1-23-13-15-26(16-14-23)33-21-19-32(20-22-33)17-8-18-34-28(29-30-31-34)27(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-7,9-16,27H,8,17-22H2,1H3.
What are the key properties of 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(4-methylphenyl)piperazine?
1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(4-methylphenyl)piperazine has a molecular weight of 452.61 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(4-methylphenyl)piperazine is sourced from PubChem (CID 155545607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).