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

C33H34N6 — CID 68694569

IUPAC1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]naphthalen-1-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine
SMILESCc1cccc(C)c1-n1nnnc1-c1ccc2ccccc2c1CN1CCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C33H34N6/c1-25-10-8-11-26(2)32(25)39-33(34-35-36-39)30-18-17-28-15-6-7-16-29(28)31(30)24-38-22-20-37(21-23-38)19-9-14-27-12-4-3-5-13-27/h3-18H,19-24H2,1-2H3
InChIKeyALTSBEMOTUMKFV-UHFFFAOYSA-N
MW514.68 g/mol
LogP5.93
Rot. Bonds7

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

1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]naphthalen-1-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine (PubChem CID 68694569) has the molecular formula C33H34N6 and a molecular weight of 514.68 g/mol. Its IUPAC name is 1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]naphthalen-1-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine.

Molecular Properties

Compound Name1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]naphthalen-1-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine
PubChem CID68694569
Molecular FormulaC33H34N6
Molecular Weight514.68 g/mol
Exact Mass514.28
IUPAC Name1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]naphthalen-1-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine
SMILESCc1cccc(C)c1-n1nnnc1-c1ccc2ccccc2c1CN1CCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C33H34N6/c1-25-10-8-11-26(2)32(25)39-33(34-35-36-39)30-18-17-28-15-6-7-16-29(28)31(30)24-38-22-20-37(21-23-38)19-9-14-27-12-4-3-5-13-27/h3-18H,19-24H2,1-2H3
InChIKeyALTSBEMOTUMKFV-UHFFFAOYSA-N
XLogP5.93
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.68
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methoxyphenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 91079939
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-pyridinyl]methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68692063
1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-nitrophenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 90695662
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68690019
1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 91551545
1-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]naphthalen-2-ol
CID 2213235
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
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
4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline
CID 51360406

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]naphthalen-1-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine?
The IUPAC name of 1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]naphthalen-1-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine (CID 68694569) is 1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]naphthalen-1-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine.
What is the SMILES notation for 1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]naphthalen-1-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine?
The canonical SMILES for 1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]naphthalen-1-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine is Cc1cccc(C)c1-n1nnnc1-c1ccc2ccccc2c1CN1CCN(CC=Cc2ccccc2)CC1.
What is the InChIKey of 1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]naphthalen-1-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine?
The InChIKey is ALTSBEMOTUMKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6/c1-25-10-8-11-26(2)32(25)39-33(34-35-36-39)30-18-17-28-15-6-7-16-29(28)31(30)24-38-22-20-37(21-23-38)19-9-14-27-12-4-3-5-13-27/h3-18H,19-24H2,1-2H3.
What are the key properties of 1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]naphthalen-1-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine?
1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]naphthalen-1-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine has a molecular weight of 514.68 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]naphthalen-1-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine is sourced from PubChem (CID 68694569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).