1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine

C29H32N6 — CID 11698380

IUPAC1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCc1cccc(C)c1-n1nnnc1C(c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C29H32N6/c1-23-11-9-12-24(2)27(23)35-29(30-31-32-35)28(26-16-7-4-8-17-26)34-21-19-33(20-22-34)18-10-15-25-13-5-3-6-14-25/h3-17,28H,18-22H2,1-2H3/b15-10+
InChIKeyJASZSKMNNOAFFH-XNTDXEJSSA-N
MW464.62 g/mol
LogP4.70
Rot. Bonds7

About 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine

1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (PubChem CID 11698380) has the molecular formula C29H32N6 and a molecular weight of 464.62 g/mol. Its IUPAC name is 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
PubChem CID11698380
Molecular FormulaC29H32N6
Molecular Weight464.62 g/mol
Exact Mass464.27
IUPAC Name1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCc1cccc(C)c1-n1nnnc1C(c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C29H32N6/c1-23-11-9-12-24(2)27(23)35-29(30-31-32-35)28(26-16-7-4-8-17-26)34-21-19-33(20-22-34)18-10-15-25-13-5-3-6-14-25/h3-17,28H,18-22H2,1-2H3/b15-10+
InChIKeyJASZSKMNNOAFFH-XNTDXEJSSA-N
XLogP4.70
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.62
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-{(4-Cyclohexyl-piperazin-1-yl)-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-phenyl)-dimethyl-amine
CID 646036
3-{[4-(2,3-Dimethyl-phenyl)-piperazin-1-yl]-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-benzonitrile
CID 646213
3-{[4-(2,5-Dimethyl-phenyl)-piperazin-1-yl]-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-benzonitrile
CID 649376
4-[(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-N,N-dimethylaniline
CID 650290
3-[(1-tert-Butyl-1H-tetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)-methyl]-benzonitrile
CID 651969
1-(2-Methyl-6-propan-2-ylphenyl)-5-phenyltetrazole
CID 872287
N-{1-[1-(2,6-dimethylphenyl)-1H-tetraazol-5-yl]cyclohexyl}aniline
CID 2829506
1-[(1-Cyclohexyl-1H-tetrazol-5-yl)-p-tolyl-methyl]-2,3-dihydro-1H-indole
CID 3173811
1-[(4-Fluoro-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-1,2,3,4-tetrahydro-quinoline
CID 3213453
1-(1-Phenethyl-1H-tetrazol-5-ylmethyl)-1,2,3,4-tetrahydro-quinoline
CID 6603629
1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 51360405
1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 51360407

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The IUPAC name of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (CID 11698380) is 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.
What is the SMILES notation for 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The canonical SMILES for 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is Cc1cccc(C)c1-n1nnnc1C(c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The InChIKey is JASZSKMNNOAFFH-XNTDXEJSSA-N. The full InChI is InChI=1S/C29H32N6/c1-23-11-9-12-24(2)27(23)35-29(30-31-32-35)28(26-16-7-4-8-17-26)34-21-19-33(20-22-34)18-10-15-25-13-5-3-6-14-25/h3-17,28H,18-22H2,1-2H3/b15-10+.
What are the key properties of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine has a molecular weight of 464.62 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is sourced from PubChem (CID 11698380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).