2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenylacetamide

C13H16N2O4 — CID 107853090

IUPAC2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenylacetamide
SMILESN#CC(C(=O)NC(CO)(CO)CO)c1ccccc1
InChIInChI=1S/C13H16N2O4/c14-6-11(10-4-2-1-3-5-10)12(19)15-13(7-16,8-17)9-18/h1-5,11,16-18H,7-9H2,(H,15,19)
InChIKeyDSURBWYQSOEPLB-UHFFFAOYSA-N
MW264.28 g/mol
LogP-0.87
Rot. Bonds6

About 2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenylacetamide

2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenylacetamide (PubChem CID 107853090) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenylacetamide.

Molecular Properties

Compound Name2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenylacetamide
PubChem CID107853090
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenylacetamide
SMILESN#CC(C(=O)NC(CO)(CO)CO)c1ccccc1
InChIInChI=1S/C13H16N2O4/c14-6-11(10-4-2-1-3-5-10)12(19)15-13(7-16,8-17)9-18/h1-5,11,16-18H,7-9H2,(H,15,19)
InChIKeyDSURBWYQSOEPLB-UHFFFAOYSA-N
XLogP-0.87
TPSA113.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyano-N-ethyl-2-phenylacetamide
CID 62877347
3-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenylpropanamide
CID 107852996
(2R)-2-cyano-2-phenylacetic acid
CID 6999087
2-cyano-N-(2-hydroxypropyl)-2-phenylacetamide
CID 107857146
2-cyano-N-[(2-methylpropan-2-yl)oxy]-2-phenylacetamide
CID 107857017
2-cyano-2-phenyl-N-(4,4,4-trifluorobutyl)acetamide
CID 115519640
2-cyano-N-(3-hydroxybutyl)-2-phenylacetamide
CID 64912505
2-cyano-N-(1-methylcyclobutyl)-2-phenylacetamide
CID 113485501
5-fluoro-4,4-bis(fluoromethyl)-3-oxo-2-phenylpentanenitrile
CID 91417540
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile
CID 114009204
2-cyano-2-phenyl-N-(2-pyrrol-1-ylethyl)acetamide
CID 106391157
(2R)-2-cyano-N-(furan-2-ylmethyl)-2-phenylacetamide
CID 951669

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenylacetamide?
The IUPAC name of 2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenylacetamide (CID 107853090) is 2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenylacetamide.
What is the SMILES notation for 2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenylacetamide?
The canonical SMILES for 2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenylacetamide is N#CC(C(=O)NC(CO)(CO)CO)c1ccccc1.
What is the InChIKey of 2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenylacetamide?
The InChIKey is DSURBWYQSOEPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c14-6-11(10-4-2-1-3-5-10)12(19)15-13(7-16,8-17)9-18/h1-5,11,16-18H,7-9H2,(H,15,19).
What are the key properties of 2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenylacetamide?
2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenylacetamide has a molecular weight of 264.28 g/mol, XLogP of -0.87, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenylacetamide is sourced from PubChem (CID 107853090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).