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

C26H32N6 — CID 51360407

IUPAC1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCc1cccc(C)c1-n1nnnc1C(C1CC1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C26H32N6/c1-20-8-6-9-21(2)24(20)32-26(27-28-29-32)25(23-13-14-23)31-18-16-30(17-19-31)15-7-12-22-10-4-3-5-11-22/h3-12,23,25H,13-19H2,1-2H3/b12-7+
InChIKeyYJOYEKYHKYONQI-KPKJPENVSA-N
MW428.58 g/mol
LogP4.06
Rot. Bonds7

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

1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (PubChem CID 51360407) has the molecular formula C26H32N6 and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
PubChem CID51360407
Molecular FormulaC26H32N6
Molecular Weight428.58 g/mol
Exact Mass428.27
IUPAC Name1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCc1cccc(C)c1-n1nnnc1C(C1CC1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C26H32N6/c1-20-8-6-9-21(2)24(20)32-26(27-28-29-32)25(23-13-14-23)31-18-16-30(17-19-31)15-7-12-22-10-4-3-5-11-22/h3-12,23,25H,13-19H2,1-2H3/b12-7+
InChIKeyYJOYEKYHKYONQI-KPKJPENVSA-N
XLogP4.06
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The IUPAC name of 1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (CID 51360407) is 1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.
What is the SMILES notation for 1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The canonical SMILES for 1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is Cc1cccc(C)c1-n1nnnc1C(C1CC1)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The InChIKey is YJOYEKYHKYONQI-KPKJPENVSA-N. The full InChI is InChI=1S/C26H32N6/c1-20-8-6-9-21(2)24(20)32-26(27-28-29-32)25(23-13-14-23)31-18-16-30(17-19-31)15-7-12-22-10-4-3-5-11-22/h3-12,23,25H,13-19H2,1-2H3/b12-7+.
What are the key properties of 1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine has a molecular weight of 428.58 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is sourced from PubChem (CID 51360407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).