1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazin-4-ium

C20H33N6O+ — CID 7388167

IUPAC1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazin-4-ium
SMILESCCC[C@@H](c1nnnn1CCOC)[NH+]1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C20H32N6O/c1-5-7-19(20-21-22-23-26(20)14-15-27-4)25-12-10-24(11-13-25)18-9-6-8-16(2)17(18)3/h6,8-9,19H,5,7,10-15H2,1-4H3/p+1/t19-/m0/s1
InChIKeyUYOOWYBVFONOCY-IBGZPJMESA-O
MW373.53 g/mol
LogP1.18
Rot. Bonds8

About 1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazin-4-ium

1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazin-4-ium (PubChem CID 7388167) has the molecular formula C20H33N6O+ and a molecular weight of 373.53 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazin-4-ium
PubChem CID7388167
Molecular FormulaC20H33N6O+
Molecular Weight373.53 g/mol
Exact Mass373.27
IUPAC Name1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazin-4-ium
SMILESCCC[C@@H](c1nnnn1CCOC)[NH+]1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C20H32N6O/c1-5-7-19(20-21-22-23-26(20)14-15-27-4)25-12-10-24(11-13-25)18-9-6-8-16(2)17(18)3/h6,8-9,19H,5,7,10-15H2,1-4H3/p+1/t19-/m0/s1
InChIKeyUYOOWYBVFONOCY-IBGZPJMESA-O
XLogP1.18
TPSA60.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dimethylphenyl)-4-[(S)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-4-ium
CID 7388423
1-(2,3-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine
CID 3209279
1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 7388089
1-(2,3-dimethylphenyl)-4-[(R)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine
CID 7388500
1-(2,3-dimethylphenyl)-4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine
CID 7417139
1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium
CID 7304028
3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 3150079
1-cyclopentyl-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazine-1,4-diium
CID 7391463
1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 7098188
1-[(1R)-1-(1-tert-butyltetrazol-5-yl)butyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 7383966
3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 3150343
1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazine
CID 7388179

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazin-4-ium?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazin-4-ium (CID 7388167) is 1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazin-4-ium.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazin-4-ium?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazin-4-ium is CCC[C@@H](c1nnnn1CCOC)[NH+]1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazin-4-ium?
The InChIKey is UYOOWYBVFONOCY-IBGZPJMESA-O. The full InChI is InChI=1S/C20H32N6O/c1-5-7-19(20-21-22-23-26(20)14-15-27-4)25-12-10-24(11-13-25)18-9-6-8-16(2)17(18)3/h6,8-9,19H,5,7,10-15H2,1-4H3/p+1/t19-/m0/s1.
What are the key properties of 1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazin-4-ium?
1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazin-4-ium has a molecular weight of 373.53 g/mol, XLogP of 1.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazin-4-ium is sourced from PubChem (CID 7388167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).