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

C25H32N6O2 — CID 43812365

IUPAC1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-(2,5-dimethylphenyl)piperazine
SMILESCCCC(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2cc(C)ccc2C)CC1
InChIInChI=1S/C25H32N6O2/c1-4-5-21(29-10-12-30(13-11-29)22-14-18(2)6-7-19(22)3)25-26-27-28-31(25)16-20-8-9-23-24(15-20)33-17-32-23/h6-9,14-15,21H,4-5,10-13,16-17H2,1-3H3
InChIKeyIKDPNPYJAJHAAP-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.73
Rot. Bonds7

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

1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-(2,5-dimethylphenyl)piperazine (PubChem CID 43812365) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-(2,5-dimethylphenyl)piperazine.

Molecular Properties

Compound Name1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-(2,5-dimethylphenyl)piperazine
PubChem CID43812365
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-(2,5-dimethylphenyl)piperazine
SMILESCCCC(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2cc(C)ccc2C)CC1
InChIInChI=1S/C25H32N6O2/c1-4-5-21(29-10-12-30(13-11-29)22-14-18(2)6-7-19(22)3)25-26-27-28-31(25)16-20-8-9-23-24(15-20)33-17-32-23/h6-9,14-15,21H,4-5,10-13,16-17H2,1-3H3
InChIKeyIKDPNPYJAJHAAP-UHFFFAOYSA-N
XLogP3.73
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(5-chloro-2-methylphenyl)piperazine
CID 6557785
1-(2,5-dimethylphenyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]piperazine
CID 43812334
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine
CID 1447418
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine chloride
CID 53350700
1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-ethylpiperazine
CID 1447498
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(2-methoxyphenyl)piperazine
CID 3210176
1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-methylpiperazine
CID 1447501
1-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-methylpiperazine
CID 1447572
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(4-methoxyphenyl)piperazine
CID 1447514
1-(2,5-dimethylphenyl)-4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
CID 3210255
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(4-nitrophenyl)piperazine
CID 3210169
1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazine
CID 7388179

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-(2,5-dimethylphenyl)piperazine?
The IUPAC name of 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-(2,5-dimethylphenyl)piperazine (CID 43812365) is 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-(2,5-dimethylphenyl)piperazine.
What is the SMILES notation for 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-(2,5-dimethylphenyl)piperazine?
The canonical SMILES for 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-(2,5-dimethylphenyl)piperazine is CCCC(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2cc(C)ccc2C)CC1.
What is the InChIKey of 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-(2,5-dimethylphenyl)piperazine?
The InChIKey is IKDPNPYJAJHAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-4-5-21(29-10-12-30(13-11-29)22-14-18(2)6-7-19(22)3)25-26-27-28-31(25)16-20-8-9-23-24(15-20)33-17-32-23/h6-9,14-15,21H,4-5,10-13,16-17H2,1-3H3.
What are the key properties of 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-(2,5-dimethylphenyl)piperazine?
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-(2,5-dimethylphenyl)piperazine has a molecular weight of 448.57 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-(2,5-dimethylphenyl)piperazine is sourced from PubChem (CID 43812365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).