1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(2-methoxyphenyl)piperazine

C25H32N6O3 — CID 3210176

IUPAC1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN(C(CC(C)C)c2nnnn2Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H32N6O3/c1-18(2)14-21(30-12-10-29(11-13-30)20-6-4-5-7-22(20)32-3)25-26-27-28-31(25)16-19-8-9-23-24(15-19)34-17-33-23/h4-9,15,18,21H,10-14,16-17H2,1-3H3
InChIKeyGJRPEFZRMHOZFN-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.37
Rot. Bonds8

About 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(2-methoxyphenyl)piperazine

1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(2-methoxyphenyl)piperazine (PubChem CID 3210176) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(2-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(2-methoxyphenyl)piperazine
PubChem CID3210176
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Name1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN(C(CC(C)C)c2nnnn2Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H32N6O3/c1-18(2)14-21(30-12-10-29(11-13-30)20-6-4-5-7-22(20)32-3)25-26-27-28-31(25)16-19-8-9-23-24(15-19)34-17-33-23/h4-9,15,18,21H,10-14,16-17H2,1-3H3
InChIKeyGJRPEFZRMHOZFN-UHFFFAOYSA-N
XLogP3.37
TPSA77.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(1S)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-methoxyphenyl)piperazine
CID 1446106
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(4-methoxyphenyl)piperazine
CID 1447514
1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-methylpiperazine
CID 1447501
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(5-chloro-2-methylphenyl)piperazine
CID 6557785
1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-ethylpiperazine
CID 1447498
1-(2-methoxyphenyl)-4-[3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]piperazine
CID 43818141
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(4-nitrophenyl)piperazine
CID 3210169
1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 7389520
1-(2-methoxyphenyl)-4-[(1R)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine
CID 51685928
1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(2-methoxyphenyl)piperazine
CID 1446486
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-(2,5-dimethylphenyl)piperazine
CID 43812365
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine
CID 1447418

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(2-methoxyphenyl)piperazine?
The IUPAC name of 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(2-methoxyphenyl)piperazine (CID 3210176) is 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(2-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(2-methoxyphenyl)piperazine?
The canonical SMILES for 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(2-methoxyphenyl)piperazine is COc1ccccc1N1CCN(C(CC(C)C)c2nnnn2Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(2-methoxyphenyl)piperazine?
The InChIKey is GJRPEFZRMHOZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-18(2)14-21(30-12-10-29(11-13-30)20-6-4-5-7-22(20)32-3)25-26-27-28-31(25)16-19-8-9-23-24(15-19)34-17-33-23/h4-9,15,18,21H,10-14,16-17H2,1-3H3.
What are the key properties of 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(2-methoxyphenyl)piperazine?
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(2-methoxyphenyl)piperazine has a molecular weight of 464.57 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(2-methoxyphenyl)piperazine is sourced from PubChem (CID 3210176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).