N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-2-methoxyacetamide

C13H17NO5 — CID 121132365

IUPACN-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-2-methoxyacetamide
SMILESCOCC(=O)NCCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H17NO5/c1-17-7-13(16)14-5-4-10(15)9-2-3-11-12(6-9)19-8-18-11/h2-3,6,10,15H,4-5,7-8H2,1H3,(H,14,16)
InChIKeyXLDNFZFZOMUGNP-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.60
Rot. Bonds6

About N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-2-methoxyacetamide

N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-2-methoxyacetamide (PubChem CID 121132365) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-2-methoxyacetamide
PubChem CID121132365
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC NameN-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-2-methoxyacetamide
SMILESCOCC(=O)NCCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H17NO5/c1-17-7-13(16)14-5-4-10(15)9-2-3-11-12(6-9)19-8-18-11/h2-3,6,10,15H,4-5,7-8H2,1H3,(H,14,16)
InChIKeyXLDNFZFZOMUGNP-UHFFFAOYSA-N
XLogP0.60
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide
CID 121132594
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]pent-4-enamide
CID 121132366
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
N'-(4-acetamidophenyl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]oxamide
CID 121132642
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-diethoxybenzamide
CID 121132476
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,5-dimethoxyphenyl)oxamide
CID 121132648
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide
CID 121132457
1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-tert-butylphenyl)urea
CID 121132692
N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3,4-difluorobenzamide
CID 97042754
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-cyclopentyloxamide
CID 71804364
1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-fluorophenyl)urea
CID 121132677
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(3-chloro-4-methoxyphenyl)oxamide
CID 71804376

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-2-methoxyacetamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-2-methoxyacetamide (CID 121132365) is N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-2-methoxyacetamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-2-methoxyacetamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-2-methoxyacetamide is COCC(=O)NCCC(O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-2-methoxyacetamide?
The InChIKey is XLDNFZFZOMUGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-17-7-13(16)14-5-4-10(15)9-2-3-11-12(6-9)19-8-18-11/h2-3,6,10,15H,4-5,7-8H2,1H3,(H,14,16).
What are the key properties of N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-2-methoxyacetamide?
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-2-methoxyacetamide has a molecular weight of 267.28 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-2-methoxyacetamide is sourced from PubChem (CID 121132365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).