N-[3-(2-ethynylphenyl)-2,3-dihydroxypropyl]acetamide

C13H15NO3 — CID 170831357

IUPACN-[3-(2-ethynylphenyl)-2,3-dihydroxypropyl]acetamide
SMILESC#Cc1ccccc1C(O)C(O)CNC(C)=O
InChIInChI=1S/C13H15NO3/c1-3-10-6-4-5-7-11(10)13(17)12(16)8-14-9(2)15/h1,4-7,12-13,16-17H,8H2,2H3,(H,14,15)
InChIKeyDSAYAINPOVNFTH-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.20
Rot. Bonds4

About N-[3-(2-ethynylphenyl)-2,3-dihydroxypropyl]acetamide

N-[3-(2-ethynylphenyl)-2,3-dihydroxypropyl]acetamide (PubChem CID 170831357) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is N-[3-(2-ethynylphenyl)-2,3-dihydroxypropyl]acetamide.

Molecular Properties

Compound NameN-[3-(2-ethynylphenyl)-2,3-dihydroxypropyl]acetamide
PubChem CID170831357
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC NameN-[3-(2-ethynylphenyl)-2,3-dihydroxypropyl]acetamide
SMILESC#Cc1ccccc1C(O)C(O)CNC(C)=O
InChIInChI=1S/C13H15NO3/c1-3-10-6-4-5-7-11(10)13(17)12(16)8-14-9(2)15/h1,4-7,12-13,16-17H,8H2,2H3,(H,14,15)
InChIKeyDSAYAINPOVNFTH-UHFFFAOYSA-N
XLogP0.20
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2,3-dihydroxy-3-(2-methylsulfanylphenyl)propyl]acetamide
CID 170829588
2-[2-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetic acid
CID 170830367
N-[2,3-dihydroxy-3-[2-(2-oxopropyl)phenyl]propyl]acetamide
CID 170830402
N-[2,3-dihydroxy-3-(2-phenylphenyl)propyl]acetamide
CID 170830860
N-[3-(2,3-difluorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170829633
N-[2,3-dihydroxy-3-[2-(3-hydroxypropyl)phenyl]propyl]acetamide
CID 170830393
N-[2,3-dihydroxy-3-[3-(hydroxymethyl)-2-methylphenyl]propyl]acetamide
CID 170830007
N-[3-[2-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]acetamide
CID 170831311
3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170830326
3-(3-acetamido-1,2-dihydroxypropyl)-2-chlorobenzoic acid
CID 170830322
N-[2,3-dihydroxy-3-(4-methoxynaphthalen-1-yl)propyl]acetamide
CID 170830867
N-[3-(1,3-benzodioxol-4-yl)-2,3-dihydroxypropyl]acetamide
CID 170831298

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethynylphenyl)-2,3-dihydroxypropyl]acetamide?
The IUPAC name of N-[3-(2-ethynylphenyl)-2,3-dihydroxypropyl]acetamide (CID 170831357) is N-[3-(2-ethynylphenyl)-2,3-dihydroxypropyl]acetamide.
What is the SMILES notation for N-[3-(2-ethynylphenyl)-2,3-dihydroxypropyl]acetamide?
The canonical SMILES for N-[3-(2-ethynylphenyl)-2,3-dihydroxypropyl]acetamide is C#Cc1ccccc1C(O)C(O)CNC(C)=O.
What is the InChIKey of N-[3-(2-ethynylphenyl)-2,3-dihydroxypropyl]acetamide?
The InChIKey is DSAYAINPOVNFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-10-6-4-5-7-11(10)13(17)12(16)8-14-9(2)15/h1,4-7,12-13,16-17H,8H2,2H3,(H,14,15).
What are the key properties of N-[3-(2-ethynylphenyl)-2,3-dihydroxypropyl]acetamide?
N-[3-(2-ethynylphenyl)-2,3-dihydroxypropyl]acetamide has a molecular weight of 233.27 g/mol, XLogP of 0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethynylphenyl)-2,3-dihydroxypropyl]acetamide is sourced from PubChem (CID 170831357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).