(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(methylcarbamoyl)propanamide

C17H24N4O4 — CID 8531278

IUPAC(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@@H](C)N1CCN(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)/t12-/m1/s1
InChIKeyDOYCWMFYUBDNGZ-GFCCVEGCSA-N
MW348.40 g/mol
LogP0.38
Rot. Bonds4

About (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(methylcarbamoyl)propanamide

(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(methylcarbamoyl)propanamide (PubChem CID 8531278) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(methylcarbamoyl)propanamide
PubChem CID8531278
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@@H](C)N1CCN(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)/t12-/m1/s1
InChIKeyDOYCWMFYUBDNGZ-GFCCVEGCSA-N
XLogP0.38
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 9389745
(2S)-N-(methylcarbamoyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanamide
CID 9300430
(2S)-2-(4-benzylpiperazin-1-yl)-N-(methylcarbamoyl)propanamide
CID 8902343
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propanamide
CID 30635854
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-cyanophenyl)propanamide
CID 2654990
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-chloro-2-methylphenyl)propanamide
CID 46631106
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
CID 8531315
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2S)-2-phenylbutyl]propanamide
CID 8546843
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 9444487
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 30742953
1-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanoyl]imidazolidin-2-one
CID 8559724

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(methylcarbamoyl)propanamide?
The IUPAC name of (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(methylcarbamoyl)propanamide (CID 8531278) is (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)[C@@H](C)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(methylcarbamoyl)propanamide?
The InChIKey is DOYCWMFYUBDNGZ-GFCCVEGCSA-N. 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)/t12-/m1/s1.
What are the key properties of (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(methylcarbamoyl)propanamide?
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(methylcarbamoyl)propanamide has a molecular weight of 348.40 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 8531278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).