1-(3-phenylprop-2-enyl)-4-[(R)-phenyl-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]piperazine

C29H40N6 — CID 91200243

IUPAC1-(3-phenylprop-2-enyl)-4-[(R)-phenyl-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]piperazine
SMILESCC(C)(C)CC(C)(C)n1nnnc1[C@H](c1ccccc1)N1CCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C29H40N6/c1-28(2,3)23-29(4,5)35-27(30-31-32-35)26(25-16-10-7-11-17-25)34-21-19-33(20-22-34)18-12-15-24-13-8-6-9-14-24/h6-17,26H,18-23H2,1-5H3/t26-/m0/s1
InChIKeyWCIIQNGTVZOZSP-SANMLTNESA-N
MW472.68 g/mol
LogP5.26
Rot. Bonds8

About 1-(3-phenylprop-2-enyl)-4-[(R)-phenyl-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]piperazine

1-(3-phenylprop-2-enyl)-4-[(R)-phenyl-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]piperazine (PubChem CID 91200243) has the molecular formula C29H40N6 and a molecular weight of 472.68 g/mol. Its IUPAC name is 1-(3-phenylprop-2-enyl)-4-[(R)-phenyl-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(3-phenylprop-2-enyl)-4-[(R)-phenyl-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]piperazine
PubChem CID91200243
Molecular FormulaC29H40N6
Molecular Weight472.68 g/mol
Exact Mass472.33
IUPAC Name1-(3-phenylprop-2-enyl)-4-[(R)-phenyl-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]piperazine
SMILESCC(C)(C)CC(C)(C)n1nnnc1[C@H](c1ccccc1)N1CCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C29H40N6/c1-28(2,3)23-29(4,5)35-27(30-31-32-35)26(25-16-10-7-11-17-25)34-21-19-33(20-22-34)18-12-15-24-13-8-6-9-14-24/h6-17,26H,18-23H2,1-5H3/t26-/m0/s1
InChIKeyWCIIQNGTVZOZSP-SANMLTNESA-N
XLogP5.26
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.68
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(1-tert-butyltetrazol-5-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]phenol
CID 154929883
1-[(S)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[(R)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 160503508
1-ethyl-4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperazine
CID 1444406
1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;dihydrochloride
CID 6444556
1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 91551545
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68690019
4-[3-[5-[(S)-phenyl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]tetrazol-1-yl]propyl]morpholine;4-[3-[5-[(R)-phenyl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]tetrazol-1-yl]propyl]morpholine
CID 161027676
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68690266
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-pyridin-4-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 11641270
1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 90710301
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 11606225
1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-(3-phenylprop-2-enyl)piperazine
CID 91229978

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylprop-2-enyl)-4-[(R)-phenyl-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]piperazine?
The IUPAC name of 1-(3-phenylprop-2-enyl)-4-[(R)-phenyl-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]piperazine (CID 91200243) is 1-(3-phenylprop-2-enyl)-4-[(R)-phenyl-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]piperazine.
What is the SMILES notation for 1-(3-phenylprop-2-enyl)-4-[(R)-phenyl-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]piperazine?
The canonical SMILES for 1-(3-phenylprop-2-enyl)-4-[(R)-phenyl-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]piperazine is CC(C)(C)CC(C)(C)n1nnnc1[C@H](c1ccccc1)N1CCN(CC=Cc2ccccc2)CC1.
What is the InChIKey of 1-(3-phenylprop-2-enyl)-4-[(R)-phenyl-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]piperazine?
The InChIKey is WCIIQNGTVZOZSP-SANMLTNESA-N. The full InChI is InChI=1S/C29H40N6/c1-28(2,3)23-29(4,5)35-27(30-31-32-35)26(25-16-10-7-11-17-25)34-21-19-33(20-22-34)18-12-15-24-13-8-6-9-14-24/h6-17,26H,18-23H2,1-5H3/t26-/m0/s1.
What are the key properties of 1-(3-phenylprop-2-enyl)-4-[(R)-phenyl-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]piperazine?
1-(3-phenylprop-2-enyl)-4-[(R)-phenyl-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]piperazine has a molecular weight of 472.68 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylprop-2-enyl)-4-[(R)-phenyl-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]piperazine is sourced from PubChem (CID 91200243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).