N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-2-(dimethylamino)acetamide

C16H23N3O4 — CID 168989707

IUPACN-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-2-(dimethylamino)acetamide
SMILESCC(C(=O)c1ccc2c(c1)OCO2)N(C)CNC(=O)CN(C)C
InChIInChI=1S/C16H23N3O4/c1-11(19(4)9-17-15(20)8-18(2)3)16(21)12-5-6-13-14(7-12)23-10-22-13/h5-7,11H,8-10H2,1-4H3,(H,17,20)
InChIKeyFVBMBRTZUQOYAN-UHFFFAOYSA-N
MW321.38 g/mol
LogP0.55
Rot. Bonds7

About N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-2-(dimethylamino)acetamide

N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-2-(dimethylamino)acetamide (PubChem CID 168989707) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-2-(dimethylamino)acetamide
PubChem CID168989707
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC NameN-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-2-(dimethylamino)acetamide
SMILESCC(C(=O)c1ccc2c(c1)OCO2)N(C)CNC(=O)CN(C)C
InChIInChI=1S/C16H23N3O4/c1-11(19(4)9-17-15(20)8-18(2)3)16(21)12-5-6-13-14(7-12)23-10-22-13/h5-7,11H,8-10H2,1-4H3,(H,17,20)
InChIKeyFVBMBRTZUQOYAN-UHFFFAOYSA-N
XLogP0.55
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-3-(4-methylpiperazin-1-yl)propanamide
CID 168989879
N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-3-(oxetan-3-yloxy)propanamide
CID 168990144
N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-1-methyl-4H-pyridine-3-carboxamide
CID 170027131
N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpropanamide
CID 168989712
CID 174080937
CID 174080937
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
CID 168989710
(2S)-2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
CID 177118532
1-(1,3-benzodioxol-5-yl)-2-[methyl(3-methylbutyl)amino]ethanone
CID 61429193
N,N-bis(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 4668559
(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 76967945
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one
CID 163192846
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
CID 132529759

Frequently Asked Questions

What is the IUPAC name of N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-2-(dimethylamino)acetamide (CID 168989707) is N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-2-(dimethylamino)acetamide is CC(C(=O)c1ccc2c(c1)OCO2)N(C)CNC(=O)CN(C)C.
What is the InChIKey of N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-2-(dimethylamino)acetamide?
The InChIKey is FVBMBRTZUQOYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-11(19(4)9-17-15(20)8-18(2)3)16(21)12-5-6-13-14(7-12)23-10-22-13/h5-7,11H,8-10H2,1-4H3,(H,17,20).
What are the key properties of N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-2-(dimethylamino)acetamide?
N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-2-(dimethylamino)acetamide has a molecular weight of 321.38 g/mol, XLogP of 0.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2-(dimethylamino)acetamide is sourced from PubChem (CID 168989707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).