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

C30H34N6 — CID 68690019

IUPAC1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
SMILESCc1ccc(C(c2nnnn2-c2c(C)cccc2C)N2CCN(CC=Cc3ccccc3)CC2)cc1
InChIInChI=1S/C30H34N6/c1-23-14-16-27(17-15-23)29(30-31-32-33-36(30)28-24(2)9-7-10-25(28)3)35-21-19-34(20-22-35)18-8-13-26-11-5-4-6-12-26/h4-17,29H,18-22H2,1-3H3
InChIKeyRJCGPXVTVQVISQ-UHFFFAOYSA-N
MW478.64 g/mol
LogP5.01
Rot. Bonds7

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

1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine (PubChem CID 68690019) has the molecular formula C30H34N6 and a molecular weight of 478.64 g/mol. Its IUPAC name is 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine.

Molecular Properties

Compound Name1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
PubChem CID68690019
Molecular FormulaC30H34N6
Molecular Weight478.64 g/mol
Exact Mass478.28
IUPAC Name1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
SMILESCc1ccc(C(c2nnnn2-c2c(C)cccc2C)N2CCN(CC=Cc3ccccc3)CC2)cc1
InChIInChI=1S/C30H34N6/c1-23-14-16-27(17-15-23)29(30-31-32-33-36(30)28-24(2)9-7-10-25(28)3)35-21-19-34(20-22-35)18-8-13-26-11-5-4-6-12-26/h4-17,29H,18-22H2,1-3H3
InChIKeyRJCGPXVTVQVISQ-UHFFFAOYSA-N
XLogP5.01
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 91551545
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68690266
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-pyridin-4-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 11641270
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68693822
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 11606225
1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 90710301
1-[(3,4-difluorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 11691827
1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-(3-phenylprop-2-enyl)piperazine
CID 91229978
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68692949
1-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 91353882
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 11719753
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 11692533

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine?
The IUPAC name of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine (CID 68690019) is 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine.
What is the SMILES notation for 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine?
The canonical SMILES for 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine is Cc1ccc(C(c2nnnn2-c2c(C)cccc2C)N2CCN(CC=Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine?
The InChIKey is RJCGPXVTVQVISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6/c1-23-14-16-27(17-15-23)29(30-31-32-33-36(30)28-24(2)9-7-10-25(28)3)35-21-19-34(20-22-35)18-8-13-26-11-5-4-6-12-26/h4-17,29H,18-22H2,1-3H3.
What are the key properties of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine?
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine has a molecular weight of 478.64 g/mol, XLogP of 5.01, 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]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine is sourced from PubChem (CID 68690019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).