(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N,N-dimethyl-2-phenylacetamide

C23H33N3O3+2 — CID 8872045

IUPAC(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N,N-dimethyl-2-phenylacetamide
SMILESCOc1ccc(C[NH+]2CC[NH+]([C@@H](C(=O)N(C)C)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C23H31N3O3/c1-24(2)23(27)22(19-8-6-5-7-9-19)26-14-12-25(13-15-26)17-18-10-11-20(28-3)21(16-18)29-4/h5-11,16,22H,12-15,17H2,1-4H3/p+2/t22-/m1/s1
InChIKeyMZXFEMKWSBCEQW-JOCHJYFZSA-P
MW399.54 g/mol
LogP-0.18
Rot. Bonds7

About (2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N,N-dimethyl-2-phenylacetamide

(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N,N-dimethyl-2-phenylacetamide (PubChem CID 8872045) has the molecular formula C23H33N3O3+2 and a molecular weight of 399.54 g/mol. Its IUPAC name is (2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N,N-dimethyl-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N,N-dimethyl-2-phenylacetamide
PubChem CID8872045
Molecular FormulaC23H33N3O3+2
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N,N-dimethyl-2-phenylacetamide
SMILESCOc1ccc(C[NH+]2CC[NH+]([C@@H](C(=O)N(C)C)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C23H31N3O3/c1-24(2)23(27)22(19-8-6-5-7-9-19)26-14-12-25(13-15-26)17-18-10-11-20(28-3)21(16-18)29-4/h5-11,16,22H,12-15,17H2,1-4H3/p+2/t22-/m1/s1
InChIKeyMZXFEMKWSBCEQW-JOCHJYFZSA-P
XLogP-0.18
TPSA47.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N,N-dimethyl-2-phenylacetamide with MolForge

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Related Compounds

(2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide
CID 8871618
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 8721048
(2S)-N-benzyl-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8721182
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 9275269
(2S)-N,N-dimethyl-2-phenyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8621692
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxyphenol
CID 6944123
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1,2-diphenylethanone
CID 7123043
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1,2-diphenylethanone
CID 7123044
N-(2-cyanoethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide
CID 8721006
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 8721068
(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 8721262
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 7324266

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N,N-dimethyl-2-phenylacetamide?
The IUPAC name of (2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N,N-dimethyl-2-phenylacetamide (CID 8872045) is (2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N,N-dimethyl-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N,N-dimethyl-2-phenylacetamide?
The canonical SMILES for (2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N,N-dimethyl-2-phenylacetamide is COc1ccc(C[NH+]2CC[NH+]([C@@H](C(=O)N(C)C)c3ccccc3)CC2)cc1OC.
What is the InChIKey of (2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N,N-dimethyl-2-phenylacetamide?
The InChIKey is MZXFEMKWSBCEQW-JOCHJYFZSA-P. The full InChI is InChI=1S/C23H31N3O3/c1-24(2)23(27)22(19-8-6-5-7-9-19)26-14-12-25(13-15-26)17-18-10-11-20(28-3)21(16-18)29-4/h5-11,16,22H,12-15,17H2,1-4H3/p+2/t22-/m1/s1.
What are the key properties of (2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N,N-dimethyl-2-phenylacetamide?
(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N,N-dimethyl-2-phenylacetamide has a molecular weight of 399.54 g/mol, XLogP of -0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N,N-dimethyl-2-phenylacetamide is sourced from PubChem (CID 8872045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).