N-(2-cyanoethyl)-2-[4-(hydroxymethyl)phenoxy]-N-methylacetamide

C13H16N2O3 — CID 60645385

IUPACN-(2-cyanoethyl)-2-[4-(hydroxymethyl)phenoxy]-N-methylacetamide
SMILESCN(CCC#N)C(=O)COc1ccc(CO)cc1
InChIInChI=1S/C13H16N2O3/c1-15(8-2-7-14)13(17)10-18-12-5-3-11(9-16)4-6-12/h3-6,16H,2,8-10H2,1H3
InChIKeyFYJCVBCKOQGGGO-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.93
Rot. Bonds6

About N-(2-cyanoethyl)-2-[4-(hydroxymethyl)phenoxy]-N-methylacetamide

N-(2-cyanoethyl)-2-[4-(hydroxymethyl)phenoxy]-N-methylacetamide (PubChem CID 60645385) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[4-(hydroxymethyl)phenoxy]-N-methylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[4-(hydroxymethyl)phenoxy]-N-methylacetamide
PubChem CID60645385
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC NameN-(2-cyanoethyl)-2-[4-(hydroxymethyl)phenoxy]-N-methylacetamide
SMILESCN(CCC#N)C(=O)COc1ccc(CO)cc1
InChIInChI=1S/C13H16N2O3/c1-15(8-2-7-14)13(17)10-18-12-5-3-11(9-16)4-6-12/h3-6,16H,2,8-10H2,1H3
InChIKeyFYJCVBCKOQGGGO-UHFFFAOYSA-N
XLogP0.93
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-N-methyl-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 43213636
N-(2-cyanoethyl)-N-methyl-2-(3-methylsulfonylphenoxy)acetamide
CID 43803923
N-(2-cyanoethyl)-2-(4-methoxy-3-nitrophenoxy)-N-methylacetamide
CID 103201685
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7861849
2-(4-cyanophenoxy)-N-methyl-N-(2-methylsulfanylethyl)acetamide
CID 112698009
N-(2-cyanoethyl)-2-phenoxy-N-propan-2-ylacetamide
CID 60977397
4-chloro-2-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]benzoic acid
CID 60676350
N-(2-cyanoethyl)-2-(2,4-dichlorophenoxy)-N-methylacetamide
CID 43213478
N-(2-cyanoethyl)-N-methyl-3-(4-methylsulfonylphenoxy)propanamide
CID 43806975
N-(3-aminopropyl)-2-(4-ethylphenoxy)-N-methylacetamide
CID 43254054
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate
CID 8018342
2-(4-cyanophenoxy)-N-[(4-ethylphenyl)methyl]-N-methylacetamide
CID 7535470

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[4-(hydroxymethyl)phenoxy]-N-methylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[4-(hydroxymethyl)phenoxy]-N-methylacetamide (CID 60645385) is N-(2-cyanoethyl)-2-[4-(hydroxymethyl)phenoxy]-N-methylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[4-(hydroxymethyl)phenoxy]-N-methylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[4-(hydroxymethyl)phenoxy]-N-methylacetamide is CN(CCC#N)C(=O)COc1ccc(CO)cc1.
What is the InChIKey of N-(2-cyanoethyl)-2-[4-(hydroxymethyl)phenoxy]-N-methylacetamide?
The InChIKey is FYJCVBCKOQGGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-15(8-2-7-14)13(17)10-18-12-5-3-11(9-16)4-6-12/h3-6,16H,2,8-10H2,1H3.
What are the key properties of N-(2-cyanoethyl)-2-[4-(hydroxymethyl)phenoxy]-N-methylacetamide?
N-(2-cyanoethyl)-2-[4-(hydroxymethyl)phenoxy]-N-methylacetamide has a molecular weight of 248.28 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[4-(hydroxymethyl)phenoxy]-N-methylacetamide is sourced from PubChem (CID 60645385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).