N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide

C14H17NO5 — CID 168989710

IUPACN-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
SMILESCC(C(=O)c1ccc2c(c1)OCO2)N(C)C(=O)CCO
InChIInChI=1S/C14H17NO5/c1-9(15(2)13(17)5-6-16)14(18)10-3-4-11-12(7-10)20-8-19-11/h3-4,7,9,16H,5-6,8H2,1-2H3
InChIKeyHIERGPBWCHXPNQ-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.83
Rot. Bonds5

About N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide

N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide (PubChem CID 168989710) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
PubChem CID168989710
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
SMILESCC(C(=O)c1ccc2c(c1)OCO2)N(C)C(=O)CCO
InChIInChI=1S/C14H17NO5/c1-9(15(2)13(17)5-6-16)14(18)10-3-4-11-12(7-10)20-8-19-11/h3-4,7,9,16H,5-6,8H2,1-2H3
InChIKeyHIERGPBWCHXPNQ-UHFFFAOYSA-N
XLogP0.83
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpropanamide
CID 168989712
tert-butyl 5-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-5-oxopentanoate
CID 168990069
(2S)-2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
CID 177118532
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methyl-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)acetamide
CID 168990023
tert-butyl N-[2-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-N-methylcarbamate
CID 177118465
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-hydroxy-N-methylpropanamide
CID 166468308
[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl ethyl carbonate
CID 168989882
2-amino-N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpentanamide
CID 168990288
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]-N,1-dimethylazetidine-3-carboxamide
CID 168989796
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide;propane
CID 168989795
[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl 3-methoxypropanoate
CID 168990047

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide (CID 168989710) is N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide is CC(C(=O)c1ccc2c(c1)OCO2)N(C)C(=O)CCO.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide?
The InChIKey is HIERGPBWCHXPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-9(15(2)13(17)5-6-16)14(18)10-3-4-11-12(7-10)20-8-19-11/h3-4,7,9,16H,5-6,8H2,1-2H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide?
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide has a molecular weight of 279.29 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide is sourced from PubChem (CID 168989710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).