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

C28H30N6O2 — CID 3209689

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine
SMILESCc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C28H30N6O2/c1-21-7-10-24(11-8-21)27(28-29-30-31-34(28)19-22-5-3-2-4-6-22)33-15-13-32(14-16-33)18-23-9-12-25-26(17-23)36-20-35-25/h2-12,17,27H,13-16,18-20H2,1H3
InChIKeyRWMAPPQDBIIGMO-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.67
Rot. Bonds7

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

1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine (PubChem CID 3209689) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine
PubChem CID3209689
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine
SMILESCc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C28H30N6O2/c1-21-7-10-24(11-8-21)27(28-29-30-31-34(28)19-22-5-3-2-4-6-22)33-15-13-32(14-16-33)18-23-9-12-25-26(17-23)36-20-35-25/h2-12,17,27H,13-16,18-20H2,1H3
InChIKeyRWMAPPQDBIIGMO-UHFFFAOYSA-N
XLogP3.67
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-methylpiperazine
CID 1447572
1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]-4-ethylpiperazine
CID 3210197
1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine
CID 3209101
1-benzyl-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine
CID 3209973
1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine
CID 1447600
1-benzyl-4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazine
CID 1446262
1-[(R)-(1-benzyltetrazol-5-yl)-phenylmethyl]-4-(pyridin-4-ylmethyl)piperazine
CID 1446160
1-benzyl-4-[(R)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine
CID 51625873
3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1470700
1-[(R)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 1446198
[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1446169
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-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine (CID 3209689) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine is Cc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine?
The InChIKey is RWMAPPQDBIIGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-21-7-10-24(11-8-21)27(28-29-30-31-34(28)19-22-5-3-2-4-6-22)33-15-13-32(14-16-33)18-23-9-12-25-26(17-23)36-20-35-25/h2-12,17,27H,13-16,18-20H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine has a molecular weight of 482.59 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine is sourced from PubChem (CID 3209689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).