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

C23H30N6O2+2 — CID 7397015

IUPAC1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-ethylpiperazine-1,4-diium
SMILESCC[NH+]1CC[NH+]([C@H](c2ccc(C)cc2)c2nnnn2Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H28N6O2/c1-3-27-10-12-28(13-11-27)22(19-7-4-17(2)5-8-19)23-24-25-26-29(23)15-18-6-9-20-21(14-18)31-16-30-20/h4-9,14,22H,3,10-13,15-16H2,1-2H3/p+2/t22-/m1/s1
InChIKeyQFFAKLOLKPHCIN-JOCHJYFZSA-P
MW422.53 g/mol
LogP-0.35
Rot. Bonds6

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

1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-ethylpiperazine-1,4-diium (PubChem CID 7397015) has the molecular formula C23H30N6O2+2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-ethylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-ethylpiperazine-1,4-diium
PubChem CID7397015
Molecular FormulaC23H30N6O2+2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-ethylpiperazine-1,4-diium
SMILESCC[NH+]1CC[NH+]([C@H](c2ccc(C)cc2)c2nnnn2Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H28N6O2/c1-3-27-10-12-28(13-11-27)22(19-7-4-17(2)5-8-19)23-24-25-26-29(23)15-18-6-9-20-21(14-18)31-16-30-20/h4-9,14,22H,3,10-13,15-16H2,1-2H3/p+2/t22-/m1/s1
InChIKeyQFFAKLOLKPHCIN-JOCHJYFZSA-P
XLogP-0.35
TPSA70.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-ethylpiperazine-1,4-diium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine-1,4-diium
CID 6986154
1-ethyl-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium
CID 7396590
1-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-methylpiperazine
CID 1447572
1-[(S)-(4-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
CID 7396598
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]pentyl]-4-prop-2-enylpiperazine-1,4-diium
CID 7396975
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine
CID 3209689
1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium
CID 7389494
1-[(S)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7383061
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 6986145
1-[(R)-(4-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
CID 7396883
1-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-methylpiperidin-1-ium
CID 6985792
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine
CID 1447418

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-ethylpiperazine-1,4-diium?
The IUPAC name of 1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-ethylpiperazine-1,4-diium (CID 7397015) is 1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-ethylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-ethylpiperazine-1,4-diium?
The canonical SMILES for 1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-ethylpiperazine-1,4-diium is CC[NH+]1CC[NH+]([C@H](c2ccc(C)cc2)c2nnnn2Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-ethylpiperazine-1,4-diium?
The InChIKey is QFFAKLOLKPHCIN-JOCHJYFZSA-P. The full InChI is InChI=1S/C23H28N6O2/c1-3-27-10-12-28(13-11-27)22(19-7-4-17(2)5-8-19)23-24-25-26-29(23)15-18-6-9-20-21(14-18)31-16-30-20/h4-9,14,22H,3,10-13,15-16H2,1-2H3/p+2/t22-/m1/s1.
What are the key properties of 1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-ethylpiperazine-1,4-diium?
1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-ethylpiperazine-1,4-diium has a molecular weight of 422.53 g/mol, XLogP of -0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-ethylpiperazine-1,4-diium is sourced from PubChem (CID 7397015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).