N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide

C18H20N2O3 — CID 84867168

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide
SMILESCC(NCC(=O)NCc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C18H20N2O3/c1-13(15-5-3-2-4-6-15)19-11-18(21)20-10-14-7-8-16-17(9-14)23-12-22-16/h2-9,13,19H,10-12H2,1H3,(H,20,21)
InChIKeyMGGJGFMOFHWHML-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.38
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide (PubChem CID 84867168) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide
PubChem CID84867168
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide
SMILESCC(NCC(=O)NCc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C18H20N2O3/c1-13(15-5-3-2-4-6-15)19-11-18(21)20-10-14-7-8-16-17(9-14)23-12-22-16/h2-9,13,19H,10-12H2,1H3,(H,20,21)
InChIKeyMGGJGFMOFHWHML-UHFFFAOYSA-N
XLogP2.38
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[[(1R)-1-(furan-2-yl)ethyl]amino]acetamide
CID 8917883
2-[acetyl(1-phenylethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161974
N-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylamino)acetamide
CID 27149961
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-phenylethylamino)ethanone
CID 78694659
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(1S)-1-(4-bromophenyl)propyl]amino]acetamide
CID 9263625
4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol
CID 43202737
methyl 2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylacetate
CID 82344699
(2R)-2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylethanol
CID 107862523
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2352568
2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylpropan-1-one
CID 82100052
N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethyl)piperazine-1-carboxamide
CID 113107192
2-(4-benzhydrylpiperazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 2812559

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide (CID 84867168) is N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide is CC(NCC(=O)NCc1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide?
The InChIKey is MGGJGFMOFHWHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-13(15-5-3-2-4-6-15)19-11-18(21)20-10-14-7-8-16-17(9-14)23-12-22-16/h2-9,13,19H,10-12H2,1H3,(H,20,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide has a molecular weight of 312.37 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide is sourced from PubChem (CID 84867168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).