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

C23H31N3O3+2 — CID 8531553

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
SMILESC[C@H](CNC(=O)C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccccc1
InChIInChI=1S/C23H29N3O3/c1-18(20-5-3-2-4-6-20)14-24-23(27)16-26-11-9-25(10-12-26)15-19-7-8-21-22(13-19)29-17-28-21/h2-8,13,18H,9-12,14-17H2,1H3,(H,24,27)/p+2/t18-/m1/s1
InChIKeyNYYALCNQAZMWMU-GOSISDBHSA-P
MW397.52 g/mol
LogP-0.38
Rot. Bonds7

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

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide (PubChem CID 8531553) has the molecular formula C23H31N3O3+2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
PubChem CID8531553
Molecular FormulaC23H31N3O3+2
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
SMILESC[C@H](CNC(=O)C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccccc1
InChIInChI=1S/C23H29N3O3/c1-18(20-5-3-2-4-6-20)14-24-23(27)16-26-11-9-25(10-12-26)15-19-7-8-21-22(13-19)29-17-28-21/h2-8,13,18H,9-12,14-17H2,1H3,(H,24,27)/p+2/t18-/m1/s1
InChIKeyNYYALCNQAZMWMU-GOSISDBHSA-P
XLogP-0.38
TPSA56.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide
CID 9258531
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-(4-propan-2-ylphenyl)acetamide
CID 8531585
2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-(2-phenylpropyl)acetamide
CID 18144830
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide
CID 8531461
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-6-methylheptan-2-yl]acetamide
CID 8559841
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-phenylpropyl]propanamide
CID 31946505
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,2-diphenylethyl)piperazine-1,4-diium
CID 7445406
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
CID 6970078
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9389903
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 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide (CID 8531553) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide is C[C@H](CNC(=O)C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccccc1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide?
The InChIKey is NYYALCNQAZMWMU-GOSISDBHSA-P. The full InChI is InChI=1S/C23H29N3O3/c1-18(20-5-3-2-4-6-20)14-24-23(27)16-26-11-9-25(10-12-26)15-19-7-8-21-22(13-19)29-17-28-21/h2-8,13,18H,9-12,14-17H2,1H3,(H,24,27)/p+2/t18-/m1/s1.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide has a molecular weight of 397.52 g/mol, XLogP of -0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 3 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-[(2S)-2-phenylpropyl]acetamide is sourced from PubChem (CID 8531553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).