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

C35H36N6O — CID 11692533

IUPAC1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCc1cccc(C)c1-n1nnnc1C(c1cccc(Oc2ccccc2)c1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C35H36N6O/c1-27-12-9-13-28(2)33(27)41-35(36-37-38-41)34(30-17-10-20-32(26-30)42-31-18-7-4-8-19-31)40-24-22-39(23-25-40)21-11-16-29-14-5-3-6-15-29/h3-20,26,34H,21-25H2,1-2H3/b16-11+
InChIKeyBCIFIIWVUOYUMF-LFIBNONCSA-N
MW556.71 g/mol
LogP6.49
Rot. Bonds9

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

1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (PubChem CID 11692533) has the molecular formula C35H36N6O and a molecular weight of 556.71 g/mol. Its IUPAC name is 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
PubChem CID11692533
Molecular FormulaC35H36N6O
Molecular Weight556.71 g/mol
Exact Mass556.30
IUPAC Name1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCc1cccc(C)c1-n1nnnc1C(c1cccc(Oc2ccccc2)c1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C35H36N6O/c1-27-12-9-13-28(2)33(27)41-35(36-37-38-41)34(30-17-10-20-32(26-30)42-31-18-7-4-8-19-31)40-24-22-39(23-25-40)21-11-16-29-14-5-3-6-15-29/h3-20,26,34H,21-25H2,1-2H3/b16-11+
InChIKeyBCIFIIWVUOYUMF-LFIBNONCSA-N
XLogP6.49
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[3-(3,4-dichlorophenoxy)phenyl]-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68696533
1-[(S)-[3-(3,4-dichlorophenoxy)phenyl]-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 91212151
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-[(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]-(4-methoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68693822
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-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68690019
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68695281
1-[(3,4-difluorophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 11691827
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-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68690266

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The IUPAC name of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (CID 11692533) is 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.
What is the SMILES notation for 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The canonical SMILES for 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is Cc1cccc(C)c1-n1nnnc1C(c1cccc(Oc2ccccc2)c1)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The InChIKey is BCIFIIWVUOYUMF-LFIBNONCSA-N. The full InChI is InChI=1S/C35H36N6O/c1-27-12-9-13-28(2)33(27)41-35(36-37-38-41)34(30-17-10-20-32(26-30)42-31-18-7-4-8-19-31)40-24-22-39(23-25-40)21-11-16-29-14-5-3-6-15-29/h3-20,26,34H,21-25H2,1-2H3/b16-11+.
What are the key properties of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine has a molecular weight of 556.71 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is sourced from PubChem (CID 11692533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).