1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine

C24H30N6O3 — CID 646733

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine
SMILESCOCCn1nnnc1C(c1ccc(C)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H30N6O3/c1-18-3-6-20(7-4-18)23(24-25-26-27-30(24)13-14-31-2)29-11-9-28(10-12-29)16-19-5-8-21-22(15-19)33-17-32-21/h3-8,15,23H,9-14,16-17H2,1-2H3
InChIKeyHBUCSMSUOCFZAZ-UHFFFAOYSA-N
MW450.54 g/mol
LogP2.26
Rot. Bonds8

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine (PubChem CID 646733) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine
PubChem CID646733
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine
SMILESCOCCn1nnnc1C(c1ccc(C)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H30N6O3/c1-18-3-6-20(7-4-18)23(24-25-26-27-30(24)13-14-31-2)29-11-9-28(10-12-29)16-19-5-8-21-22(15-19)33-17-32-21/h3-8,15,23H,9-14,16-17H2,1-2H3
InChIKeyHBUCSMSUOCFZAZ-UHFFFAOYSA-N
XLogP2.26
TPSA77.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(3,4-Dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-4-methyl-piperazine
CID 654719
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-(2,3-dimethoxy-phenyl)-methyl]-4-cyclohexyl-piperazine
CID 645920
1-[1-[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-fluorophenyl)piperazine
CID 648059
1-[1-(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-yl)-propyl]-4-(4-methoxy-phenyl)-piperazine
CID 649584
1-Benzo[1,3]dioxol-5-ylmethyl-4-[1-(1-benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-piperazine
CID 649639
1-[(3,4-Dimethoxyphenyl)-[1-(2-methoxyethyl)-5-tetrazolyl]methyl]-2,3-dihydroindole
CID 651316
1-[1-[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]piperidine-4-carboxamide
CID 3210158
1-[8-(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-ylmethyl)-8-aza-bicyclo[3.2.1]oct-3-yl]-3-cyclohexyl-urea
CID 3220716
1-[(1-Benzyl-1H-tetrazol-5-yl)-(2,3-dimethoxy-phenyl)-methyl]-4-cyclopentyl-piperazine
CID 6602633
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-(3,4-dimethoxy-phenyl)-methyl]-4-ethyl-piperazine
CID 6602654
1-Cyclopentyl-4-[(3,4-dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-piperazine
CID 6603005
2-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(3,4-dimethoxy-phenyl)-methyl]-1,2,3,4-tetrahydro-isoquinoline
CID 6603025

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine (CID 646733) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine is COCCn1nnnc1C(c1ccc(C)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine?
The InChIKey is HBUCSMSUOCFZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-18-3-6-20(7-4-18)23(24-25-26-27-30(24)13-14-31-2)29-11-9-28(10-12-29)16-19-5-8-21-22(15-19)33-17-32-21/h3-8,15,23H,9-14,16-17H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine has a molecular weight of 450.54 g/mol, XLogP of 2.26, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine is sourced from PubChem (CID 646733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).