N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(oxetan-3-yloxy)propanamide

C18H24N2O6 — CID 168990144

IUPACN-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(oxetan-3-yloxy)propanamide
SMILESCC(C(=O)c1ccc2c(c1)OCO2)N(C)CNC(=O)CCOC1COC1
InChIInChI=1S/C18H24N2O6/c1-12(18(22)13-3-4-15-16(7-13)26-11-25-15)20(2)10-19-17(21)5-6-24-14-8-23-9-14/h3-4,7,12,14H,5-6,8-11H2,1-2H3,(H,19,21)
InChIKeyBTWJYIDNEFVJTR-UHFFFAOYSA-N
MW364.40 g/mol
LogP0.80
Rot. Bonds9

About N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(oxetan-3-yloxy)propanamide

N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(oxetan-3-yloxy)propanamide (PubChem CID 168990144) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(oxetan-3-yloxy)propanamide.

Molecular Properties

Compound NameN-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(oxetan-3-yloxy)propanamide
PubChem CID168990144
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC NameN-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(oxetan-3-yloxy)propanamide
SMILESCC(C(=O)c1ccc2c(c1)OCO2)N(C)CNC(=O)CCOC1COC1
InChIInChI=1S/C18H24N2O6/c1-12(18(22)13-3-4-15-16(7-13)26-11-25-15)20(2)10-19-17(21)5-6-24-14-8-23-9-14/h3-4,7,12,14H,5-6,8-11H2,1-2H3,(H,19,21)
InChIKeyBTWJYIDNEFVJTR-UHFFFAOYSA-N
XLogP0.80
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-2-(dimethylamino)acetamide
CID 168989707
N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 168989879
N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-3-(1,1-dioxothietan-3-yl)oxypropanamide
CID 168989974
2-cyclopropyloxyethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 168990157
N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-1-methyl-4H-pyridine-3-carboxamide
CID 170027131
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
CID 168989710
N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpropanamide
CID 168989712
N-[2-(3-methoxypropanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542767
2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-4-methylpentanamide
CID 177118480
CID 174080937
CID 174080937
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one
CID 163192846
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methyloxane-4-carboxamide
CID 168989886

Frequently Asked Questions

What is the IUPAC name of N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(oxetan-3-yloxy)propanamide?
The IUPAC name of N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(oxetan-3-yloxy)propanamide (CID 168990144) is N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(oxetan-3-yloxy)propanamide.
What is the SMILES notation for N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(oxetan-3-yloxy)propanamide?
The canonical SMILES for N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(oxetan-3-yloxy)propanamide is CC(C(=O)c1ccc2c(c1)OCO2)N(C)CNC(=O)CCOC1COC1.
What is the InChIKey of N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(oxetan-3-yloxy)propanamide?
The InChIKey is BTWJYIDNEFVJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-12(18(22)13-3-4-15-16(7-13)26-11-25-15)20(2)10-19-17(21)5-6-24-14-8-23-9-14/h3-4,7,12,14H,5-6,8-11H2,1-2H3,(H,19,21).
What are the key properties of N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(oxetan-3-yloxy)propanamide?
N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(oxetan-3-yloxy)propanamide has a molecular weight of 364.40 g/mol, XLogP of 0.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(oxetan-3-yloxy)propanamide is sourced from PubChem (CID 168990144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).