1-[(1-tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine

C27H36N6O2 — CID 51360454

IUPAC1-[(1-tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCOc1cccc(C(c2nnnn2C(C)(C)C)N2CCN(C/C=C/c3ccccc3)CC2)c1OC
InChIInChI=1S/C27H36N6O2/c1-27(2,3)33-26(28-29-30-33)24(22-14-9-15-23(34-4)25(22)35-5)32-19-17-31(18-20-32)16-10-13-21-11-7-6-8-12-21/h6-15,24H,16-20H2,1-5H3/b13-10+
InChIKeyPICRIPCYJSWATE-JLHYYAGUSA-N
MW476.63 g/mol
LogP3.87
Rot. Bonds8

About 1-[(1-tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine

1-[(1-tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (PubChem CID 51360454) has the molecular formula C27H36N6O2 and a molecular weight of 476.63 g/mol. Its IUPAC name is 1-[(1-tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[(1-tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
PubChem CID51360454
Molecular FormulaC27H36N6O2
Molecular Weight476.63 g/mol
Exact Mass476.29
IUPAC Name1-[(1-tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCOc1cccc(C(c2nnnn2C(C)(C)C)N2CCN(C/C=C/c3ccccc3)CC2)c1OC
InChIInChI=1S/C27H36N6O2/c1-27(2,3)33-26(28-29-30-33)24(22-14-9-15-23(34-4)25(22)35-5)32-19-17-31(18-20-32)16-10-13-21-11-7-6-8-12-21/h6-15,24H,16-20H2,1-5H3/b13-10+
InChIKeyPICRIPCYJSWATE-JLHYYAGUSA-N
XLogP3.87
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (CID 51360454) is 1-[(1-tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.
What is the SMILES notation for 1-[(1-tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The canonical SMILES for 1-[(1-tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is COc1cccc(C(c2nnnn2C(C)(C)C)N2CCN(C/C=C/c3ccccc3)CC2)c1OC.
What is the InChIKey of 1-[(1-tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The InChIKey is PICRIPCYJSWATE-JLHYYAGUSA-N. The full InChI is InChI=1S/C27H36N6O2/c1-27(2,3)33-26(28-29-30-33)24(22-14-9-15-23(34-4)25(22)35-5)32-19-17-31(18-20-32)16-10-13-21-11-7-6-8-12-21/h6-15,24H,16-20H2,1-5H3/b13-10+.
What are the key properties of 1-[(1-tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
1-[(1-tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine has a molecular weight of 476.63 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is sourced from PubChem (CID 51360454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).