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

C29H33ClN6 — CID 91060930

IUPAC1-[[3-(4-chlorophenyl)-4-(2,6-dimethylphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine
SMILESCc1cccc(C)c1N1C(CN2CCN(CC=Cc3ccccc3)CC2)=NNN1c1ccc(Cl)cc1
InChIInChI=1S/C29H33ClN6/c1-23-8-6-9-24(2)29(23)35-28(31-32-36(35)27-15-13-26(30)14-16-27)22-34-20-18-33(19-21-34)17-7-12-25-10-4-3-5-11-25/h3-16,32H,17-22H2,1-2H3
InChIKeyMRHZXZUJPQOSKE-UHFFFAOYSA-N
MW501.08 g/mol
LogP5.35
Rot. Bonds7

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

1-[[3-(4-chlorophenyl)-4-(2,6-dimethylphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine (PubChem CID 91060930) has the molecular formula C29H33ClN6 and a molecular weight of 501.08 g/mol. Its IUPAC name is 1-[[3-(4-chlorophenyl)-4-(2,6-dimethylphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine.

Molecular Properties

Compound Name1-[[3-(4-chlorophenyl)-4-(2,6-dimethylphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine
PubChem CID91060930
Molecular FormulaC29H33ClN6
Molecular Weight501.08 g/mol
Exact Mass500.25
IUPAC Name1-[[3-(4-chlorophenyl)-4-(2,6-dimethylphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine
SMILESCc1cccc(C)c1N1C(CN2CCN(CC=Cc3ccccc3)CC2)=NNN1c1ccc(Cl)cc1
InChIInChI=1S/C29H33ClN6/c1-23-8-6-9-24(2)29(23)35-28(31-32-36(35)27-15-13-26(30)14-16-27)22-34-20-18-33(19-21-34)17-7-12-25-10-4-3-5-11-25/h3-16,32H,17-22H2,1-2H3
InChIKeyMRHZXZUJPQOSKE-UHFFFAOYSA-N
XLogP5.35
TPSA37.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.08
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-chlorophenyl)-4-(2,6-dimethylphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine?
The IUPAC name of 1-[[3-(4-chlorophenyl)-4-(2,6-dimethylphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine (CID 91060930) is 1-[[3-(4-chlorophenyl)-4-(2,6-dimethylphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine.
What is the SMILES notation for 1-[[3-(4-chlorophenyl)-4-(2,6-dimethylphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine?
The canonical SMILES for 1-[[3-(4-chlorophenyl)-4-(2,6-dimethylphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine is Cc1cccc(C)c1N1C(CN2CCN(CC=Cc3ccccc3)CC2)=NNN1c1ccc(Cl)cc1.
What is the InChIKey of 1-[[3-(4-chlorophenyl)-4-(2,6-dimethylphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine?
The InChIKey is MRHZXZUJPQOSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6/c1-23-8-6-9-24(2)29(23)35-28(31-32-36(35)27-15-13-26(30)14-16-27)22-34-20-18-33(19-21-34)17-7-12-25-10-4-3-5-11-25/h3-16,32H,17-22H2,1-2H3.
What are the key properties of 1-[[3-(4-chlorophenyl)-4-(2,6-dimethylphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine?
1-[[3-(4-chlorophenyl)-4-(2,6-dimethylphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine has a molecular weight of 501.08 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-chlorophenyl)-4-(2,6-dimethylphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine is sourced from PubChem (CID 91060930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).