(2R)-1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one

C24H30N6O2 — CID 30858453

IUPAC(2R)-1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one
SMILESCCOc1ccc(-n2nnnc2CN2CCN(C(=O)[C@H](CC)c3ccccc3)CC2)cc1
InChIInChI=1S/C24H30N6O2/c1-3-22(19-8-6-5-7-9-19)24(31)29-16-14-28(15-17-29)18-23-25-26-27-30(23)20-10-12-21(13-11-20)32-4-2/h5-13,22H,3-4,14-18H2,1-2H3/t22-/m1/s1
InChIKeyCMODIDBEEITGSU-JOCHJYFZSA-N
MW434.54 g/mol
LogP2.90
Rot. Bonds8

About (2R)-1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one

(2R)-1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one (PubChem CID 30858453) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is (2R)-1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one
PubChem CID30858453
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name(2R)-1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one
SMILESCCOc1ccc(-n2nnnc2CN2CCN(C(=O)[C@H](CC)c3ccccc3)CC2)cc1
InChIInChI=1S/C24H30N6O2/c1-3-22(19-8-6-5-7-9-19)24(31)29-16-14-28(15-17-29)18-23-25-26-27-30(23)20-10-12-21(13-11-20)32-4-2/h5-13,22H,3-4,14-18H2,1-2H3/t22-/m1/s1
InChIKeyCMODIDBEEITGSU-JOCHJYFZSA-N
XLogP2.90
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30858415
(4-ethoxyphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]methanone
CID 30936153
[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 30938779
1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 30938837
2-ethyl-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]butan-1-one
CID 30936083
1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 30938818
2-(4-ethoxyphenoxy)-1-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30937902
2-(4-ethoxyphenyl)-1-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30937916
N-(4-ethoxyphenyl)-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
CID 30858692
N-cyclohexyl-4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
CID 29340665
2-(4-ethoxyphenyl)-1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30937243
1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 16811409

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of (2R)-1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one (CID 30858453) is (2R)-1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2R)-1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2R)-1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one is CCOc1ccc(-n2nnnc2CN2CCN(C(=O)[C@H](CC)c3ccccc3)CC2)cc1.
What is the InChIKey of (2R)-1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one?
The InChIKey is CMODIDBEEITGSU-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-3-22(19-8-6-5-7-9-19)24(31)29-16-14-28(15-17-29)18-23-25-26-27-30(23)20-10-12-21(13-11-20)32-4-2/h5-13,22H,3-4,14-18H2,1-2H3/t22-/m1/s1.
What are the key properties of (2R)-1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one?
(2R)-1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one has a molecular weight of 434.54 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 30858453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).