N-[4-(cyanomethyl)phenyl]-2-[3-(hydroxymethyl)anilino]acetamide

C17H17N3O2 — CID 110878874

IUPACN-[4-(cyanomethyl)phenyl]-2-[3-(hydroxymethyl)anilino]acetamide
SMILESN#CCc1ccc(NC(=O)CNc2cccc(CO)c2)cc1
InChIInChI=1S/C17H17N3O2/c18-9-8-13-4-6-15(7-5-13)20-17(22)11-19-16-3-1-2-14(10-16)12-21/h1-7,10,19,21H,8,11-12H2,(H,20,22)
InChIKeyKTNLPOVTNZNALW-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.30
Rot. Bonds6

About N-[4-(cyanomethyl)phenyl]-2-[3-(hydroxymethyl)anilino]acetamide

N-[4-(cyanomethyl)phenyl]-2-[3-(hydroxymethyl)anilino]acetamide (PubChem CID 110878874) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-[3-(hydroxymethyl)anilino]acetamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-[3-(hydroxymethyl)anilino]acetamide
PubChem CID110878874
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-[3-(hydroxymethyl)anilino]acetamide
SMILESN#CCc1ccc(NC(=O)CNc2cccc(CO)c2)cc1
InChIInChI=1S/C17H17N3O2/c18-9-8-13-4-6-15(7-5-13)20-17(22)11-19-16-3-1-2-14(10-16)12-21/h1-7,10,19,21H,8,11-12H2,(H,20,22)
InChIKeyKTNLPOVTNZNALW-UHFFFAOYSA-N
XLogP2.30
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(cyanomethyl)phenyl]-2-(3-methylanilino)acetamide
CID 51202790
methyl 3-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]amino]benzoate
CID 36587066
N-(3-bromophenyl)-2-[4-(cyanomethyl)anilino]acetamide
CID 60661792
N-[4-(cyanomethyl)phenyl]-2-[3-(trifluoromethoxy)anilino]acetamide
CID 31775100
2-(3-chloro-4-fluoroanilino)-N-[4-(cyanomethyl)phenyl]acetamide
CID 26508347
N-(1-cyanocyclohexyl)-2-[3-(hydroxymethyl)anilino]acetamide
CID 110877972
N-[4-(cyanomethyl)phenyl]-2-[3-(5-methyltetrazol-1-yl)anilino]acetamide
CID 36914785
N-(2,6-dimethylphenyl)-2-[3-(hydroxymethyl)anilino]acetamide
CID 110877923
N-[4-(cyanomethyl)phenyl]-2-phenylacetamide
CID 674697
2-(2-bromoanilino)-N-[4-(cyanomethyl)phenyl]acetamide
CID 42069262
N-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide
CID 55021427
2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-[3-(hydroxymethyl)anilino]acetamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-[3-(hydroxymethyl)anilino]acetamide (CID 110878874) is N-[4-(cyanomethyl)phenyl]-2-[3-(hydroxymethyl)anilino]acetamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-[3-(hydroxymethyl)anilino]acetamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-[3-(hydroxymethyl)anilino]acetamide is N#CCc1ccc(NC(=O)CNc2cccc(CO)c2)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-[3-(hydroxymethyl)anilino]acetamide?
The InChIKey is KTNLPOVTNZNALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c18-9-8-13-4-6-15(7-5-13)20-17(22)11-19-16-3-1-2-14(10-16)12-21/h1-7,10,19,21H,8,11-12H2,(H,20,22).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-[3-(hydroxymethyl)anilino]acetamide?
N-[4-(cyanomethyl)phenyl]-2-[3-(hydroxymethyl)anilino]acetamide has a molecular weight of 295.34 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2-[3-(hydroxymethyl)anilino]acetamide is sourced from PubChem (CID 110878874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).