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

C22H25FN6O2 — CID 1447600

IUPAC1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine
SMILESCCN1CCN([C@H](c2ccccc2F)c2nnnn2Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H25FN6O2/c1-2-27-9-11-28(12-10-27)21(17-5-3-4-6-18(17)23)22-24-25-26-29(22)14-16-7-8-19-20(13-16)31-15-30-19/h3-8,13,21H,2,9-12,14-15H2,1H3/t21-/m1/s1
InChIKeyDYNGVUSVZVHANJ-OAQYLSRUSA-N
MW424.48 g/mol
LogP2.32
Rot. Bonds6

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

1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine (PubChem CID 1447600) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine
PubChem CID1447600
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine
SMILESCCN1CCN([C@H](c2ccccc2F)c2nnnn2Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H25FN6O2/c1-2-27-9-11-28(12-10-27)21(17-5-3-4-6-18(17)23)22-24-25-26-29(22)14-16-7-8-19-20(13-16)31-15-30-19/h3-8,13,21H,2,9-12,14-15H2,1H3/t21-/m1/s1
InChIKeyDYNGVUSVZVHANJ-OAQYLSRUSA-N
XLogP2.32
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]-4-ethylpiperazine
CID 3210197
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine
CID 1447418
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine chloride
CID 53350700
1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-ethylpiperazine
CID 1447498
1-ethyl-4-[(2-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 3210124
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine
CID 3209689
1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine-1,4-diium
CID 6986154
1-ethyl-4-[(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine
CID 3209372
1-[(2-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine
CID 3209891
1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine
CID 857816
1-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-methylpiperazine
CID 1447572
1-ethyl-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride
CID 171669823

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine?
The IUPAC name of 1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine (CID 1447600) is 1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine.
What is the SMILES notation for 1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine?
The canonical SMILES for 1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine is CCN1CCN([C@H](c2ccccc2F)c2nnnn2Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine?
The InChIKey is DYNGVUSVZVHANJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-2-27-9-11-28(12-10-27)21(17-5-3-4-6-18(17)23)22-24-25-26-29(22)14-16-7-8-19-20(13-16)31-15-30-19/h3-8,13,21H,2,9-12,14-15H2,1H3/t21-/m1/s1.
What are the key properties of 1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine?
1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine has a molecular weight of 424.48 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine is sourced from PubChem (CID 1447600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).