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

C30H34N6O — CID 91079939

IUPAC1-[[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methoxyphenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine
SMILESCOc1c(CN2CCN(CC=Cc3ccccc3)CC2)cccc1-c1nnnn1-c1c(C)cccc1C
InChIInChI=1S/C30H34N6O/c1-23-10-7-11-24(2)28(23)36-30(31-32-33-36)27-16-8-15-26(29(27)37-3)22-35-20-18-34(19-21-35)17-9-14-25-12-5-4-6-13-25/h4-16H,17-22H2,1-3H3
InChIKeyOLBLCFCLQKRIDU-UHFFFAOYSA-N
MW494.64 g/mol
LogP4.79
Rot. Bonds8

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

1-[[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methoxyphenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine (PubChem CID 91079939) has the molecular formula C30H34N6O and a molecular weight of 494.64 g/mol. Its IUPAC name is 1-[[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methoxyphenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine.

Molecular Properties

Compound Name1-[[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methoxyphenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine
PubChem CID91079939
Molecular FormulaC30H34N6O
Molecular Weight494.64 g/mol
Exact Mass494.28
IUPAC Name1-[[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methoxyphenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine
SMILESCOc1c(CN2CCN(CC=Cc3ccccc3)CC2)cccc1-c1nnnn1-c1c(C)cccc1C
InChIInChI=1S/C30H34N6O/c1-23-10-7-11-24(2)28(23)36-30(31-32-33-36)27-16-8-15-26(29(27)37-3)22-35-20-18-34(19-21-35)17-9-14-25-12-5-4-6-13-25/h4-16H,17-22H2,1-3H3
InChIKeyOLBLCFCLQKRIDU-UHFFFAOYSA-N
XLogP4.79
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-pyridinyl]methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68692063
1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]naphthalen-1-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68694569
1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylsulfanylphenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 69266746
1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-nitrophenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 90695662
1-(3-phenylprop-2-enyl)-4-[[2-(1-propan-2-yltetrazol-5-yl)phenyl]methyl]piperazine
CID 68694318
1-[(2-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 1377377
1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 1376874
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]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 11719753
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-[[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methoxyphenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine?
The IUPAC name of 1-[[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methoxyphenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine (CID 91079939) is 1-[[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methoxyphenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine.
What is the SMILES notation for 1-[[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methoxyphenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine?
The canonical SMILES for 1-[[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methoxyphenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine is COc1c(CN2CCN(CC=Cc3ccccc3)CC2)cccc1-c1nnnn1-c1c(C)cccc1C.
What is the InChIKey of 1-[[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methoxyphenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine?
The InChIKey is OLBLCFCLQKRIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O/c1-23-10-7-11-24(2)28(23)36-30(31-32-33-36)27-16-8-15-26(29(27)37-3)22-35-20-18-34(19-21-35)17-9-14-25-12-5-4-6-13-25/h4-16H,17-22H2,1-3H3.
What are the key properties of 1-[[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methoxyphenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine?
1-[[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methoxyphenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine has a molecular weight of 494.64 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methoxyphenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine is sourced from PubChem (CID 91079939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).