N-[2,3-dihydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)propyl]acetamide

C13H17NO6 — CID 170831324

IUPACN-[2,3-dihydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)propyl]acetamide
SMILESCOc1cc(C(O)C(O)CNC(C)=O)cc2c1OCO2
InChIInChI=1S/C13H17NO6/c1-7(15)14-5-9(16)12(17)8-3-10(18-2)13-11(4-8)19-6-20-13/h3-4,9,12,16-17H,5-6H2,1-2H3,(H,14,15)
InChIKeyJOEIWYVUHDNICV-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.05
Rot. Bonds5

About N-[2,3-dihydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)propyl]acetamide

N-[2,3-dihydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)propyl]acetamide (PubChem CID 170831324) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is N-[2,3-dihydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)propyl]acetamide.

Molecular Properties

Compound NameN-[2,3-dihydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)propyl]acetamide
PubChem CID170831324
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC NameN-[2,3-dihydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)propyl]acetamide
SMILESCOc1cc(C(O)C(O)CNC(C)=O)cc2c1OCO2
InChIInChI=1S/C13H17NO6/c1-7(15)14-5-9(16)12(17)8-3-10(18-2)13-11(4-8)19-6-20-13/h3-4,9,12,16-17H,5-6H2,1-2H3,(H,14,15)
InChIKeyJOEIWYVUHDNICV-UHFFFAOYSA-N
XLogP-0.05
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol
CID 71408272
2,2,2-trifluoro-N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]acetamide
CID 175078994
N-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831371
prop-2-enyl N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate
CID 175078872
N-[3-(4-amino-3-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830189
N-[3-(1,3-benzodioxol-4-yl)-2,3-dihydroxypropyl]acetamide
CID 170831298
N-[3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enyl]acetamide
CID 169466691
1-(7-methoxy-1,3-benzodioxol-5-yl)hexan-1-ol
CID 113480948
N-[2,3-dihydroxy-3-[5-(methoxymethyl)thiophen-3-yl]propyl]acetamide
CID 170829666
(1S,2R)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)pentan-2-ol;hydrochloride
CID 171271916
N-[3-(4-cyano-3-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830549
methyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate
CID 171251881

Frequently Asked Questions

What is the IUPAC name of N-[2,3-dihydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)propyl]acetamide?
The IUPAC name of N-[2,3-dihydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)propyl]acetamide (CID 170831324) is N-[2,3-dihydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)propyl]acetamide.
What is the SMILES notation for N-[2,3-dihydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)propyl]acetamide?
The canonical SMILES for N-[2,3-dihydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)propyl]acetamide is COc1cc(C(O)C(O)CNC(C)=O)cc2c1OCO2.
What is the InChIKey of N-[2,3-dihydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)propyl]acetamide?
The InChIKey is JOEIWYVUHDNICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c1-7(15)14-5-9(16)12(17)8-3-10(18-2)13-11(4-8)19-6-20-13/h3-4,9,12,16-17H,5-6H2,1-2H3,(H,14,15).
What are the key properties of N-[2,3-dihydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)propyl]acetamide?
N-[2,3-dihydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)propyl]acetamide has a molecular weight of 283.28 g/mol, XLogP of -0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-dihydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)propyl]acetamide is sourced from PubChem (CID 170831324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).