2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclopentyl)acetamide

C20H28N4O3+2 — CID 8531386

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclopentyl)acetamide
SMILESN#CC1(NC(=O)C[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)CCCC1
InChIInChI=1S/C20H26N4O3/c21-14-20(5-1-2-6-20)22-19(25)13-24-9-7-23(8-10-24)12-16-3-4-17-18(11-16)27-15-26-17/h3-4,11H,1-2,5-10,12-13,15H2,(H,22,25)/p+2
InChIKeyMQTGVDINESHNJG-UHFFFAOYSA-P
MW372.47 g/mol
LogP-1.35
Rot. Bonds5

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclopentyl)acetamide

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclopentyl)acetamide (PubChem CID 8531386) has the molecular formula C20H28N4O3+2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclopentyl)acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclopentyl)acetamide
PubChem CID8531386
Molecular FormulaC20H28N4O3+2
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclopentyl)acetamide
SMILESN#CC1(NC(=O)C[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)CCCC1
InChIInChI=1S/C20H26N4O3/c21-14-20(5-1-2-6-20)22-19(25)13-24-9-7-23(8-10-24)12-16-3-4-17-18(11-16)27-15-26-17/h3-4,11H,1-2,5-10,12-13,15H2,(H,22,25)/p+2
InChIKeyMQTGVDINESHNJG-UHFFFAOYSA-P
XLogP-1.35
TPSA80.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(2R)-3-methylbutan-2-yl]acetamide
CID 8546633
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide
CID 9444388
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
CID 6970078
methyl (2S)-2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate
CID 8559500
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 8531585
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-6-methylheptan-2-yl]acetamide
CID 8559841
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11929235
2-(azocan-1-ium-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 8583734
2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1-cyanocyclohexyl)acetamide
CID 8660038
4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-N,N-dimethylbenzamide
CID 8531390
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 8531534

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclopentyl)acetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclopentyl)acetamide (CID 8531386) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclopentyl)acetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclopentyl)acetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclopentyl)acetamide is N#CC1(NC(=O)C[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)CCCC1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclopentyl)acetamide?
The InChIKey is MQTGVDINESHNJG-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H26N4O3/c21-14-20(5-1-2-6-20)22-19(25)13-24-9-7-23(8-10-24)12-16-3-4-17-18(11-16)27-15-26-17/h3-4,11H,1-2,5-10,12-13,15H2,(H,22,25)/p+2.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclopentyl)acetamide?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclopentyl)acetamide has a molecular weight of 372.47 g/mol, XLogP of -1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclopentyl)acetamide is sourced from PubChem (CID 8531386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).