N-(1-cyano-1-hydroxy-3-phenylpropyl)acetamide

C12H14N2O2 — CID 141033040

IUPACN-(1-cyano-1-hydroxy-3-phenylpropyl)acetamide
SMILESCC(=O)NC(O)(C#N)CCc1ccccc1
InChIInChI=1S/C12H14N2O2/c1-10(15)14-12(16,9-13)8-7-11-5-3-2-4-6-11/h2-6,16H,7-8H2,1H3,(H,14,15)
InChIKeyVCIJSJYWJPZZHX-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.97
Rot. Bonds4

About N-(1-cyano-1-hydroxy-3-phenylpropyl)acetamide

N-(1-cyano-1-hydroxy-3-phenylpropyl)acetamide (PubChem CID 141033040) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is N-(1-cyano-1-hydroxy-3-phenylpropyl)acetamide.

Molecular Properties

Compound NameN-(1-cyano-1-hydroxy-3-phenylpropyl)acetamide
PubChem CID141033040
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC NameN-(1-cyano-1-hydroxy-3-phenylpropyl)acetamide
SMILESCC(=O)NC(O)(C#N)CCc1ccccc1
InChIInChI=1S/C12H14N2O2/c1-10(15)14-12(16,9-13)8-7-11-5-3-2-4-6-11/h2-6,16H,7-8H2,1H3,(H,14,15)
InChIKeyVCIJSJYWJPZZHX-UHFFFAOYSA-N
XLogP0.97
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-bromo-2-(hydroxymethyl)-4-phenylbutan-2-yl]acetamide
CID 138964694
benzyl N-(1-cyano-1-hydroxyhexyl)carbamate
CID 142640819
N-(2-cyanopropan-2-yl)-3-phenylpropanamide
CID 55029032
ethyl 2-cyano-2-hydroxy-4-phenylbutanoate
CID 139254749
2,2-diethyl-4-phenylbutanenitrile
CID 82138721
(3-acetamido-3-methyl-5-phenylpentyl) acetate
CID 10683940
N-(1,1,1-trifluoro-3-methoxy-5-phenylpentan-3-yl)acetamide
CID 134858827
4-hydroxy-4-methyl-6-phenylhexan-2-one
CID 101034765
2,2-dihydroxy-4-phenylbutanoic acid
CID 54448569
N-(2-cyano-4-phenylbutan-2-yl)-3-methylsulfonylpropanamide
CID 75381878
[2-acetamido-2-(acetyloxymethyl)-4-[4-(4-phenylbutyl)phenyl]butyl] acetate
CID 143349457
N,2-dihydroxy-2-methyl-4-phenylbutanamide
CID 18686340

Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-1-hydroxy-3-phenylpropyl)acetamide?
The IUPAC name of N-(1-cyano-1-hydroxy-3-phenylpropyl)acetamide (CID 141033040) is N-(1-cyano-1-hydroxy-3-phenylpropyl)acetamide.
What is the SMILES notation for N-(1-cyano-1-hydroxy-3-phenylpropyl)acetamide?
The canonical SMILES for N-(1-cyano-1-hydroxy-3-phenylpropyl)acetamide is CC(=O)NC(O)(C#N)CCc1ccccc1.
What is the InChIKey of N-(1-cyano-1-hydroxy-3-phenylpropyl)acetamide?
The InChIKey is VCIJSJYWJPZZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-10(15)14-12(16,9-13)8-7-11-5-3-2-4-6-11/h2-6,16H,7-8H2,1H3,(H,14,15).
What are the key properties of N-(1-cyano-1-hydroxy-3-phenylpropyl)acetamide?
N-(1-cyano-1-hydroxy-3-phenylpropyl)acetamide has a molecular weight of 218.26 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-1-hydroxy-3-phenylpropyl)acetamide is sourced from PubChem (CID 141033040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).