1-[(2,3-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine

C23H29FN6O2 — CID 3209902

IUPAC1-[(2,3-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine
SMILESCCN1CCN(C(c2cccc(OC)c2OC)c2nnnn2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H29FN6O2/c1-4-28-12-14-29(15-13-28)21(19-6-5-7-20(31-2)22(19)32-3)23-25-26-27-30(23)16-17-8-10-18(24)11-9-17/h5-11,21H,4,12-16H2,1-3H3
InChIKeyQNHULICZNDIOKF-UHFFFAOYSA-N
MW440.52 g/mol
LogP2.60
Rot. Bonds8

About 1-[(2,3-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine

1-[(2,3-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine (PubChem CID 3209902) has the molecular formula C23H29FN6O2 and a molecular weight of 440.52 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine
PubChem CID3209902
Molecular FormulaC23H29FN6O2
Molecular Weight440.52 g/mol
Exact Mass440.23
IUPAC Name1-[(2,3-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine
SMILESCCN1CCN(C(c2cccc(OC)c2OC)c2nnnn2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H29FN6O2/c1-4-28-12-14-29(15-13-28)21(19-6-5-7-20(31-2)22(19)32-3)23-25-26-27-30(23)16-17-8-10-18(24)11-9-17/h5-11,21H,4,12-16H2,1-3H3
InChIKeyQNHULICZNDIOKF-UHFFFAOYSA-N
XLogP2.60
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2,3-Dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-4-phenyl-piperazine
CID 650046
1-[(3,4-Dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-4-methyl-piperazine
CID 654719
1-((1-benzyl-1H-tetrazol-5-yl)(3-(difluoromethoxy)phenyl)methyl)-4-cyclobutyl-1,4-diazepane
CID 44160009
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-(2,3-dimethoxy-phenyl)-methyl]-4-cyclohexyl-piperazine
CID 645920
1-[1-[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-fluorophenyl)piperazine
CID 648059
1-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(2,5-dimethoxy-phenyl)-methyl]-4-(4-fluoro-phenyl)-piperazine
CID 649079
1-Benzo[1,3]dioxol-5-ylmethyl-4-[1-(1-benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-piperazine
CID 649639
1-{(3,4-Dimethoxy-phenyl)-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-4-(3-methoxy-phenyl)-piperazine
CID 650371
1-{(3,4-Dimethoxy-phenyl)-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-4-phenyl-piperazine
CID 650880
1-[(1-Benzyl-1H-tetrazol-5-yl)-(2,5-dimethoxy-phenyl)-methyl]-piperidine-4-carboxylic acid amide
CID 654515
1-{(2,3-Dimethoxy-phenyl)-[1-(toluene-4-sulfonylmethyl)-1H-tetrazol-5-yl]-methyl}-4-methyl-piperazine
CID 655693
1-Benzyl-4-[(2,5-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine
CID 3209195

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine (CID 3209902) is 1-[(2,3-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine is CCN1CCN(C(c2cccc(OC)c2OC)c2nnnn2Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine?
The InChIKey is QNHULICZNDIOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O2/c1-4-28-12-14-29(15-13-28)21(19-6-5-7-20(31-2)22(19)32-3)23-25-26-27-30(23)16-17-8-10-18(24)11-9-17/h5-11,21H,4,12-16H2,1-3H3.
What are the key properties of 1-[(2,3-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine?
1-[(2,3-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine has a molecular weight of 440.52 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine is sourced from PubChem (CID 3209902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).