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

C17H26N4O4+2 — CID 8531273

IUPAC(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H24N4O4/c1-12(16(22)19-17(23)18-2)21-7-5-20(6-8-21)10-13-3-4-14-15(9-13)25-11-24-14/h3-4,9,12H,5-8,10-11H2,1-2H3,(H2,18,19,22,23)/p+2/t12-/m0/s1
InChIKeyDOYCWMFYUBDNGZ-LBPRGKRZSA-P
MW350.42 g/mol
LogP-2.46
Rot. Bonds4

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

(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(methylcarbamoyl)propanamide (PubChem CID 8531273) has the molecular formula C17H26N4O4+2 and a molecular weight of 350.42 g/mol. Its IUPAC name is (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(methylcarbamoyl)propanamide
PubChem CID8531273
Molecular FormulaC17H26N4O4+2
Molecular Weight350.42 g/mol
Exact Mass350.19
IUPAC Name(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H24N4O4/c1-12(16(22)19-17(23)18-2)21-7-5-20(6-8-21)10-13-3-4-14-15(9-13)25-11-24-14/h3-4,9,12H,5-8,10-11H2,1-2H3,(H2,18,19,22,23)/p+2/t12-/m0/s1
InChIKeyDOYCWMFYUBDNGZ-LBPRGKRZSA-P
XLogP-2.46
TPSA85.54 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 5-2.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(benzylcarbamoyl)propanamide
CID 9444546
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-cyclopropylpropanamide
CID 8546666
(2R)-N-(methylcarbamoyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9300435
(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
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-3-pyridinyl)propanamide
CID 9444454
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 9444442
2-(1,3-benzodioxol-5-yl)-N-(methylcarbamoyl)acetamide
CID 11770451
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 8546633
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propan-1-one
CID 8559811
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-6-methylheptan-2-yl]acetamide
CID 8559841
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide
CID 9444388

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(methylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(methylcarbamoyl)propanamide (CID 8531273) is (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)[C@H](C)[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(methylcarbamoyl)propanamide?
The InChIKey is DOYCWMFYUBDNGZ-LBPRGKRZSA-P. The full InChI is InChI=1S/C17H24N4O4/c1-12(16(22)19-17(23)18-2)21-7-5-20(6-8-21)10-13-3-4-14-15(9-13)25-11-24-14/h3-4,9,12H,5-8,10-11H2,1-2H3,(H2,18,19,22,23)/p+2/t12-/m0/s1.
What are the key properties of (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(methylcarbamoyl)propanamide?
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(methylcarbamoyl)propanamide has a molecular weight of 350.42 g/mol, XLogP of -2.46, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 8531273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).