1-[(3,5-dimethoxyphenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium

C21H29N2O2+ — CID 6940677

IUPAC1-[(3,5-dimethoxyphenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium
SMILESCOc1cc(C[NH+]2CCN(c3cccc(C)c3C)CC2)cc(OC)c1
InChIInChI=1S/C21H28N2O2/c1-16-6-5-7-21(17(16)2)23-10-8-22(9-11-23)15-18-12-19(24-3)14-20(13-18)25-4/h5-7,12-14H,8-11,15H2,1-4H3/p+1
InChIKeyDTWXETFCQUNYGT-UHFFFAOYSA-O
MW341.48 g/mol
LogP2.23
Rot. Bonds5

About 1-[(3,5-dimethoxyphenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium

1-[(3,5-dimethoxyphenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium (PubChem CID 6940677) has the molecular formula C21H29N2O2+ and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-[(3,5-dimethoxyphenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(3,5-dimethoxyphenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium
PubChem CID6940677
Molecular FormulaC21H29N2O2+
Molecular Weight341.48 g/mol
Exact Mass341.22
IUPAC Name1-[(3,5-dimethoxyphenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium
SMILESCOc1cc(C[NH+]2CCN(c3cccc(C)c3C)CC2)cc(OC)c1
InChIInChI=1S/C21H28N2O2/c1-16-6-5-7-21(17(16)2)23-10-8-22(9-11-23)15-18-12-19(24-3)14-20(13-18)25-4/h5-7,12-14H,8-11,15H2,1-4H3/p+1
InChIKeyDTWXETFCQUNYGT-UHFFFAOYSA-O
XLogP2.23
TPSA26.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,5-dimethoxyphenyl)methyl]-4-(2-methylphenyl)piperazin-1-ium
CID 6938160
1-(2,3-dimethylphenyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium
CID 6983046
1-[(3,5-dimethoxyphenyl)methyl]-4-(2-ethoxyphenyl)piperazin-1-ium
CID 6975358
1-(2,3-dimethylphenyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium
CID 6983204
3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 42185112
4-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 42234256
3-(3,5-dimethoxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 40708471
1-[(4-methoxy-3-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6944346
1-(2-methoxyphenyl)-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 6940048
4-bromo-2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 7441146
2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetate
CID 42182596
2,6-dimethoxy-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 6961984

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium?
The IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium (CID 6940677) is 1-[(3,5-dimethoxyphenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(3,5-dimethoxyphenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium?
The canonical SMILES for 1-[(3,5-dimethoxyphenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium is COc1cc(C[NH+]2CCN(c3cccc(C)c3C)CC2)cc(OC)c1.
What is the InChIKey of 1-[(3,5-dimethoxyphenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium?
The InChIKey is DTWXETFCQUNYGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28N2O2/c1-16-6-5-7-21(17(16)2)23-10-8-22(9-11-23)15-18-12-19(24-3)14-20(13-18)25-4/h5-7,12-14H,8-11,15H2,1-4H3/p+1.
What are the key properties of 1-[(3,5-dimethoxyphenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium?
1-[(3,5-dimethoxyphenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium has a molecular weight of 341.48 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethoxyphenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium is sourced from PubChem (CID 6940677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).