4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-N,N-dimethylbenzamide

C23H30N4O4+2 — CID 8531390

IUPAC4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)C[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C23H28N4O4/c1-25(2)23(29)18-4-6-19(7-5-18)24-22(28)15-27-11-9-26(10-12-27)14-17-3-8-20-21(13-17)31-16-30-20/h3-8,13H,9-12,14-16H2,1-2H3,(H,24,28)/p+2
InChIKeyLXXIIIZINSKRMU-UHFFFAOYSA-P
MW426.52 g/mol
LogP-0.96
Rot. Bonds6

About 4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-N,N-dimethylbenzamide

4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-N,N-dimethylbenzamide (PubChem CID 8531390) has the molecular formula C23H30N4O4+2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-N,N-dimethylbenzamide
PubChem CID8531390
Molecular FormulaC23H30N4O4+2
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)C[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C23H28N4O4/c1-25(2)23(29)18-4-6-19(7-5-18)24-22(28)15-27-11-9-26(10-12-27)14-17-3-8-20-21(13-17)31-16-30-20/h3-8,13H,9-12,14-16H2,1-2H3,(H,24,28)/p+2
InChIKeyLXXIIIZINSKRMU-UHFFFAOYSA-P
XLogP-0.96
TPSA76.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-N,N-dimethylbenzamide with MolForge

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 8531585
4-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 8902431
4-[[2-(azepan-1-ium-1-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 8895842
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 8546633
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
CID 6970078
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 7447465
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8531553
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-6-methylheptan-2-yl]acetamide
CID 8559841
N-(4-acetamidophenyl)-2-(1,3-benzodioxol-5-yl)acetamide
CID 110767424
4-[[2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetyl]amino]-N,N-dimethylbenzamide
CID 8932592
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 8531534
methyl (2S)-2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate
CID 8559500

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-N,N-dimethylbenzamide (CID 8531390) is 4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(NC(=O)C[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-N,N-dimethylbenzamide?
The InChIKey is LXXIIIZINSKRMU-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H28N4O4/c1-25(2)23(29)18-4-6-19(7-5-18)24-22(28)15-27-11-9-26(10-12-27)14-17-3-8-20-21(13-17)31-16-30-20/h3-8,13H,9-12,14-16H2,1-2H3,(H,24,28)/p+2.
What are the key properties of 4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-N,N-dimethylbenzamide?
4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-N,N-dimethylbenzamide has a molecular weight of 426.52 g/mol, XLogP of -0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 8531390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).