N-(cyanomethyl)-2-[4-[(1S)-1-hydroxypropyl]phenoxy]acetamide

C13H16N2O3 — CID 78934153

IUPACN-(cyanomethyl)-2-[4-[(1S)-1-hydroxypropyl]phenoxy]acetamide
SMILESCC[C@H](O)c1ccc(OCC(=O)NCC#N)cc1
InChIInChI=1S/C13H16N2O3/c1-2-12(16)10-3-5-11(6-4-10)18-9-13(17)15-8-7-14/h3-6,12,16H,2,8-9H2,1H3,(H,15,17)/t12-/m0/s1
InChIKeySAUULNDCUNEGMP-LBPRGKRZSA-N
MW248.28 g/mol
LogP1.15
Rot. Bonds6

About N-(cyanomethyl)-2-[4-[(1S)-1-hydroxypropyl]phenoxy]acetamide

N-(cyanomethyl)-2-[4-[(1S)-1-hydroxypropyl]phenoxy]acetamide (PubChem CID 78934153) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[4-[(1S)-1-hydroxypropyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[4-[(1S)-1-hydroxypropyl]phenoxy]acetamide
PubChem CID78934153
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC NameN-(cyanomethyl)-2-[4-[(1S)-1-hydroxypropyl]phenoxy]acetamide
SMILESCC[C@H](O)c1ccc(OCC(=O)NCC#N)cc1
InChIInChI=1S/C13H16N2O3/c1-2-12(16)10-3-5-11(6-4-10)18-9-13(17)15-8-7-14/h3-6,12,16H,2,8-9H2,1H3,(H,15,17)/t12-/m0/s1
InChIKeySAUULNDCUNEGMP-LBPRGKRZSA-N
XLogP1.15
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(1S)-1-hydroxypropyl]phenoxy]-N-prop-2-ynylacetamide
CID 78934270
N-(cyanomethyl)-2-[4-[1-(methylamino)propyl]phenoxy]acetamide
CID 60887226
2-[4-[(1S)-1-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)acetamide
CID 78932114
2-[4-[(1R)-1-hydroxypropyl]phenoxy]-N-(3-methoxypropyl)acetamide
CID 63365686
2-[4-(1-hydroxypropyl)phenoxy]-N-prop-2-enylacetamide
CID 43504554
N-carbamoyl-2-[4-[(1R)-1-hydroxypropyl]phenoxy]acetamide
CID 78933968
2-[4-[(1R)-1-hydroxypropyl]phenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 63365734
N-(cyanomethyl)-2-[2-(1-hydroxypropyl)phenoxy]acetamide
CID 43503572
ethyl 4-[2-(cyanomethylamino)-2-oxoethoxy]benzoate
CID 63118906
2-[4-[(1S)-1-aminopropyl]phenoxy]-N-(2-cyanoethyl)acetamide
CID 78936989
2-[4-(1-hydroxypropyl)phenoxy]-N-[(3-methylphenyl)methyl]acetamide
CID 111439460
N-(4-ethylphenyl)-2-[4-(1-hydroxypropyl)phenoxy]acetamide
CID 86919939

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[4-[(1S)-1-hydroxypropyl]phenoxy]acetamide?
The IUPAC name of N-(cyanomethyl)-2-[4-[(1S)-1-hydroxypropyl]phenoxy]acetamide (CID 78934153) is N-(cyanomethyl)-2-[4-[(1S)-1-hydroxypropyl]phenoxy]acetamide.
What is the SMILES notation for N-(cyanomethyl)-2-[4-[(1S)-1-hydroxypropyl]phenoxy]acetamide?
The canonical SMILES for N-(cyanomethyl)-2-[4-[(1S)-1-hydroxypropyl]phenoxy]acetamide is CC[C@H](O)c1ccc(OCC(=O)NCC#N)cc1.
What is the InChIKey of N-(cyanomethyl)-2-[4-[(1S)-1-hydroxypropyl]phenoxy]acetamide?
The InChIKey is SAUULNDCUNEGMP-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-2-12(16)10-3-5-11(6-4-10)18-9-13(17)15-8-7-14/h3-6,12,16H,2,8-9H2,1H3,(H,15,17)/t12-/m0/s1.
What are the key properties of N-(cyanomethyl)-2-[4-[(1S)-1-hydroxypropyl]phenoxy]acetamide?
N-(cyanomethyl)-2-[4-[(1S)-1-hydroxypropyl]phenoxy]acetamide has a molecular weight of 248.28 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[4-[(1S)-1-hydroxypropyl]phenoxy]acetamide is sourced from PubChem (CID 78934153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).