1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazin-1-ium

C20H33N6O2+ — CID 7098188

IUPAC1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazin-1-ium
SMILESCOCCn1nnnc1[C@@H](CC(C)C)[NH+]1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C20H32N6O2/c1-16(2)14-19(20-21-22-23-26(20)12-13-27-3)25-10-8-24(9-11-25)17-6-5-7-18(15-17)28-4/h5-7,15-16,19H,8-14H2,1-4H3/p+1/t19-/m1/s1
InChIKeyHSNUPLPFRPCQSA-LJQANCHMSA-O
MW389.52 g/mol
LogP0.82
Rot. Bonds9

About 1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazin-1-ium

1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazin-1-ium (PubChem CID 7098188) has the molecular formula C20H33N6O2+ and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazin-1-ium
PubChem CID7098188
Molecular FormulaC20H33N6O2+
Molecular Weight389.52 g/mol
Exact Mass389.27
IUPAC Name1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazin-1-ium
SMILESCOCCn1nnnc1[C@@H](CC(C)C)[NH+]1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C20H32N6O2/c1-16(2)14-19(20-21-22-23-26(20)12-13-27-3)25-10-8-24(9-11-25)17-6-5-7-18(15-17)28-4/h5-7,15-16,19H,8-14H2,1-4H3/p+1/t19-/m1/s1
InChIKeyHSNUPLPFRPCQSA-LJQANCHMSA-O
XLogP0.82
TPSA69.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazin-1-ium with MolForge

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Related Compounds

1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 7388089
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 7388353
1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazine
CID 7098187
1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-phenylpiperazine-1,4-diium
CID 7388321
1-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7388386
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7140828
1-[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 7383704
1-[(R)-(4-ethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium
CID 7388484
1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazin-4-ium
CID 7388167
1-(4-methoxyphenyl)-4-[(1R)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium
CID 7388995
1-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7383798
1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]piperazin-4-ium
CID 7388093

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazin-1-ium?
The IUPAC name of 1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazin-1-ium (CID 7098188) is 1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazin-1-ium?
The canonical SMILES for 1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazin-1-ium is COCCn1nnnc1[C@@H](CC(C)C)[NH+]1CCN(c2cccc(OC)c2)CC1.
What is the InChIKey of 1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazin-1-ium?
The InChIKey is HSNUPLPFRPCQSA-LJQANCHMSA-O. The full InChI is InChI=1S/C20H32N6O2/c1-16(2)14-19(20-21-22-23-26(20)12-13-27-3)25-10-8-24(9-11-25)17-6-5-7-18(15-17)28-4/h5-7,15-16,19H,8-14H2,1-4H3/p+1/t19-/m1/s1.
What are the key properties of 1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazin-1-ium?
1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazin-1-ium has a molecular weight of 389.52 g/mol, XLogP of 0.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazin-1-ium is sourced from PubChem (CID 7098188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).