1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone

C25H32N6O3 — CID 30938818

IUPAC1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
SMILESCCOc1ccc(-n2nnnc2CN2CCN(C(=O)COc3ccc(C(C)C)cc3)CC2)cc1
InChIInChI=1S/C25H32N6O3/c1-4-33-22-11-7-21(8-12-22)31-24(26-27-28-31)17-29-13-15-30(16-14-29)25(32)18-34-23-9-5-20(6-10-23)19(2)3/h5-12,19H,4,13-18H2,1-3H3
InChIKeyIPAIERKKHCYPFV-UHFFFAOYSA-N
MW464.57 g/mol
LogP2.91
Rot. Bonds9

About 1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone

1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone (PubChem CID 30938818) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
PubChem CID30938818
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Name1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
SMILESCCOc1ccc(-n2nnnc2CN2CCN(C(=O)COc3ccc(C(C)C)cc3)CC2)cc1
InChIInChI=1S/C25H32N6O3/c1-4-33-22-11-7-21(8-12-22)31-24(26-27-28-31)17-29-13-15-30(16-14-29)25(32)18-34-23-9-5-20(6-10-23)19(2)3/h5-12,19H,4,13-18H2,1-3H3
InChIKeyIPAIERKKHCYPFV-UHFFFAOYSA-N
XLogP2.91
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-ethoxyphenoxy)-1-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30937902
1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30858415
2-(4-ethoxyphenyl)-1-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30937916
(2R)-1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 30858453
2-(4-ethoxyphenyl)-1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30937243
1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 30936733
1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 30938837
(4-ethoxyphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]methanone
CID 30936153
1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 30858259
[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 30938779
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone (CID 30938818) is 1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone is CCOc1ccc(-n2nnnc2CN2CCN(C(=O)COc3ccc(C(C)C)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone?
The InChIKey is IPAIERKKHCYPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-4-33-22-11-7-21(8-12-22)31-24(26-27-28-31)17-29-13-15-30(16-14-29)25(32)18-34-23-9-5-20(6-10-23)19(2)3/h5-12,19H,4,13-18H2,1-3H3.
What are the key properties of 1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone?
1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone has a molecular weight of 464.57 g/mol, XLogP of 2.91, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 30938818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).