1-benzyl-4-[(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine

C26H36N6O2 — CID 3210387

IUPAC1-benzyl-4-[(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine
SMILESCOc1cccc(C(c2nnnn2CCC(C)C)N2CCN(Cc3ccccc3)CC2)c1OC
InChIInChI=1S/C26H36N6O2/c1-20(2)13-14-32-26(27-28-29-32)24(22-11-8-12-23(33-3)25(22)34-4)31-17-15-30(16-18-31)19-21-9-6-5-7-10-21/h5-12,20,24H,13-19H2,1-4H3
InChIKeyFYNWRPGWOSNEII-UHFFFAOYSA-N
MW464.61 g/mol
LogP3.64
Rot. Bonds10

About 1-benzyl-4-[(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine

1-benzyl-4-[(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine (PubChem CID 3210387) has the molecular formula C26H36N6O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 1-benzyl-4-[(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine
PubChem CID3210387
Molecular FormulaC26H36N6O2
Molecular Weight464.61 g/mol
Exact Mass464.29
IUPAC Name1-benzyl-4-[(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine
SMILESCOc1cccc(C(c2nnnn2CCC(C)C)N2CCN(Cc3ccccc3)CC2)c1OC
InChIInChI=1S/C26H36N6O2/c1-20(2)13-14-32-26(27-28-29-32)24(22-11-8-12-23(33-3)25(22)34-4)31-17-15-30(16-18-31)19-21-9-6-5-7-10-21/h5-12,20,24H,13-19H2,1-4H3
InChIKeyFYNWRPGWOSNEII-UHFFFAOYSA-N
XLogP3.64
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2,3-Dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-4-phenyl-piperazine
CID 650046
1-[(3,4-Dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-4-methyl-piperazine
CID 654719
1-((1-benzyl-1H-tetrazol-5-yl)(3-(difluoromethoxy)phenyl)methyl)-4-cyclobutyl-1,4-diazepane
CID 44160009
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-(2,3-dimethoxy-phenyl)-methyl]-4-cyclohexyl-piperazine
CID 645920
1-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(2,4-dimethoxy-phenyl)-methyl]-4-methyl-piperidine
CID 646517
1-Benzo[1,3]dioxol-5-ylmethyl-4-[1-(1-benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-piperazine
CID 649639
2-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(2-methoxy-phenyl)-methyl]-octahydro-pyrrolo[1,2-a]pyrazine
CID 650070
1-{(3,4-Dimethoxy-phenyl)-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-4-(3-methoxy-phenyl)-piperazine
CID 650371
1-{(3,4-Dimethoxy-phenyl)-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-4-phenyl-piperazine
CID 650880
1-[(1-Benzyl-1H-tetrazol-5-yl)-(2,5-dimethoxy-phenyl)-methyl]-piperidine-4-carboxylic acid amide
CID 654515
1-{(2,3-Dimethoxy-phenyl)-[1-(toluene-4-sulfonylmethyl)-1H-tetrazol-5-yl]-methyl}-4-methyl-piperazine
CID 655693
1-Benzyl-4-[(2,5-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine
CID 3209195

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine?
The IUPAC name of 1-benzyl-4-[(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine (CID 3210387) is 1-benzyl-4-[(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine?
The canonical SMILES for 1-benzyl-4-[(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine is COc1cccc(C(c2nnnn2CCC(C)C)N2CCN(Cc3ccccc3)CC2)c1OC.
What is the InChIKey of 1-benzyl-4-[(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine?
The InChIKey is FYNWRPGWOSNEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O2/c1-20(2)13-14-32-26(27-28-29-32)24(22-11-8-12-23(33-3)25(22)34-4)31-17-15-30(16-18-31)19-21-9-6-5-7-10-21/h5-12,20,24H,13-19H2,1-4H3.
What are the key properties of 1-benzyl-4-[(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine?
1-benzyl-4-[(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine has a molecular weight of 464.61 g/mol, XLogP of 3.64, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine is sourced from PubChem (CID 3210387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).