(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(benzylcarbamoyl)propanamide

C23H30N4O4+2 — CID 9444546

IUPAC(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(benzylcarbamoyl)propanamide
SMILESC[C@H](C(=O)NC(=O)NCc1ccccc1)[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H28N4O4/c1-17(22(28)25-23(29)24-14-18-5-3-2-4-6-18)27-11-9-26(10-12-27)15-19-7-8-20-21(13-19)31-16-30-20/h2-8,13,17H,9-12,14-16H2,1H3,(H2,24,25,28,29)/p+2/t17-/m1/s1
InChIKeyGEZWNJBMISZMKU-QGZVFWFLSA-P
MW426.52 g/mol
LogP-0.89
Rot. Bonds6

About (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(benzylcarbamoyl)propanamide

(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(benzylcarbamoyl)propanamide (PubChem CID 9444546) has the molecular formula C23H30N4O4+2 and a molecular weight of 426.52 g/mol. Its IUPAC name is (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(benzylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(benzylcarbamoyl)propanamide
PubChem CID9444546
Molecular FormulaC23H30N4O4+2
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(benzylcarbamoyl)propanamide
SMILESC[C@H](C(=O)NC(=O)NCc1ccccc1)[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H28N4O4/c1-17(22(28)25-23(29)24-14-18-5-3-2-4-6-18)27-11-9-26(10-12-27)15-19-7-8-20-21(13-19)31-16-30-20/h2-8,13,17H,9-12,14-16H2,1H3,(H2,24,25,28,29)/p+2/t17-/m1/s1
InChIKeyGEZWNJBMISZMKU-QGZVFWFLSA-P
XLogP-0.89
TPSA85.54 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(methylcarbamoyl)propanamide
CID 8531273
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-cyclopropylpropanamide
CID 8546666
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-3-pyridinyl)propanamide
CID 9444454
(2S)-N-benzyl-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8721182
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-benzoylpiperazin-1-ium-1-yl)propanamide
CID 9223168
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 8008816
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 8008818
(2S)-N-(benzylcarbamoyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 9250301
(2R)-N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774461
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8531553
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(benzylcarbamoyl)propanamide?
The IUPAC name of (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(benzylcarbamoyl)propanamide (CID 9444546) is (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(benzylcarbamoyl)propanamide.
What is the SMILES notation for (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(benzylcarbamoyl)propanamide?
The canonical SMILES for (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(benzylcarbamoyl)propanamide is C[C@H](C(=O)NC(=O)NCc1ccccc1)[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(benzylcarbamoyl)propanamide?
The InChIKey is GEZWNJBMISZMKU-QGZVFWFLSA-P. The full InChI is InChI=1S/C23H28N4O4/c1-17(22(28)25-23(29)24-14-18-5-3-2-4-6-18)27-11-9-26(10-12-27)15-19-7-8-20-21(13-19)31-16-30-20/h2-8,13,17H,9-12,14-16H2,1H3,(H2,24,25,28,29)/p+2/t17-/m1/s1.
What are the key properties of (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(benzylcarbamoyl)propanamide?
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(benzylcarbamoyl)propanamide has a molecular weight of 426.52 g/mol, XLogP of -0.89, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(benzylcarbamoyl)propanamide is sourced from PubChem (CID 9444546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).