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

C29H38N6O2 — CID 51360437

IUPAC1-[(1-cyclohexyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCOc1cccc(C(c2nnnn2C2CCCCC2)N2CCN(C/C=C/c3ccccc3)CC2)c1OC
InChIInChI=1S/C29H38N6O2/c1-36-26-17-9-16-25(28(26)37-2)27(29-30-31-32-35(29)24-14-7-4-8-15-24)34-21-19-33(20-22-34)18-10-13-23-11-5-3-6-12-23/h3,5-6,9-13,16-17,24,27H,4,7-8,14-15,18-22H2,1-2H3/b13-10+
InChIKeyXPBUSQGFOGSZBK-JLHYYAGUSA-N
MW502.66 g/mol
LogP4.62
Rot. Bonds9

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

1-[(1-cyclohexyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (PubChem CID 51360437) has the molecular formula C29H38N6O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is 1-[(1-cyclohexyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[(1-cyclohexyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
PubChem CID51360437
Molecular FormulaC29H38N6O2
Molecular Weight502.66 g/mol
Exact Mass502.31
IUPAC Name1-[(1-cyclohexyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCOc1cccc(C(c2nnnn2C2CCCCC2)N2CCN(C/C=C/c3ccccc3)CC2)c1OC
InChIInChI=1S/C29H38N6O2/c1-36-26-17-9-16-25(28(26)37-2)27(29-30-31-32-35(29)24-14-7-4-8-15-24)34-21-19-33(20-22-34)18-10-13-23-11-5-3-6-12-23/h3,5-6,9-13,16-17,24,27H,4,7-8,14-15,18-22H2,1-2H3/b13-10+
InChIKeyXPBUSQGFOGSZBK-JLHYYAGUSA-N
XLogP4.62
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclohexyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The IUPAC name of 1-[(1-cyclohexyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (CID 51360437) is 1-[(1-cyclohexyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.
What is the SMILES notation for 1-[(1-cyclohexyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The canonical SMILES for 1-[(1-cyclohexyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is COc1cccc(C(c2nnnn2C2CCCCC2)N2CCN(C/C=C/c3ccccc3)CC2)c1OC.
What is the InChIKey of 1-[(1-cyclohexyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The InChIKey is XPBUSQGFOGSZBK-JLHYYAGUSA-N. The full InChI is InChI=1S/C29H38N6O2/c1-36-26-17-9-16-25(28(26)37-2)27(29-30-31-32-35(29)24-14-7-4-8-15-24)34-21-19-33(20-22-34)18-10-13-23-11-5-3-6-12-23/h3,5-6,9-13,16-17,24,27H,4,7-8,14-15,18-22H2,1-2H3/b13-10+.
What are the key properties of 1-[(1-cyclohexyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
1-[(1-cyclohexyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine has a molecular weight of 502.66 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclohexyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is sourced from PubChem (CID 51360437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).