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

C33H34N6 — CID 11627679

IUPAC1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCc1cccc(C)c1-n1nnnc1C(c1cccc2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C33H34N6/c1-25-11-8-12-26(2)31(25)39-33(34-35-36-39)32(30-19-9-17-28-16-6-7-18-29(28)30)38-23-21-37(22-24-38)20-10-15-27-13-4-3-5-14-27/h3-19,32H,20-24H2,1-2H3/b15-10+
InChIKeyKGOUUVJDLIRPDX-XNTDXEJSSA-N
MW514.68 g/mol
LogP5.85
Rot. Bonds7

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

1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (PubChem CID 11627679) has the molecular formula C33H34N6 and a molecular weight of 514.68 g/mol. Its IUPAC name is 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
PubChem CID11627679
Molecular FormulaC33H34N6
Molecular Weight514.68 g/mol
Exact Mass514.28
IUPAC Name1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCc1cccc(C)c1-n1nnnc1C(c1cccc2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C33H34N6/c1-25-11-8-12-26(2)31(25)39-33(34-35-36-39)32(30-19-9-17-28-16-6-7-18-29(28)30)38-23-21-37(22-24-38)20-10-15-27-13-4-3-5-14-27/h3-19,32H,20-24H2,1-2H3/b15-10+
InChIKeyKGOUUVJDLIRPDX-XNTDXEJSSA-N
XLogP5.85
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 ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The IUPAC name of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (CID 11627679) is 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.
What is the SMILES notation for 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The canonical SMILES for 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is Cc1cccc(C)c1-n1nnnc1C(c1cccc2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The InChIKey is KGOUUVJDLIRPDX-XNTDXEJSSA-N. The full InChI is InChI=1S/C33H34N6/c1-25-11-8-12-26(2)31(25)39-33(34-35-36-39)32(30-19-9-17-28-16-6-7-18-29(28)30)38-23-21-37(22-24-38)20-10-15-27-13-4-3-5-14-27/h3-19,32H,20-24H2,1-2H3/b15-10+.
What are the key properties of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-naphthalen-1-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine has a molecular weight of 514.68 g/mol, XLogP of 5.85, 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]-naphthalen-1-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is sourced from PubChem (CID 11627679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).