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

C17H17N3O — CID 51202790

IUPACN-[4-(cyanomethyl)phenyl]-2-(3-methylanilino)acetamide
SMILESCc1cccc(NCC(=O)Nc2ccc(CC#N)cc2)c1
InChIInChI=1S/C17H17N3O/c1-13-3-2-4-16(11-13)19-12-17(21)20-15-7-5-14(6-8-15)9-10-18/h2-8,11,19H,9,12H2,1H3,(H,20,21)
InChIKeyPCRIOERMJMULFK-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.11
Rot. Bonds5

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

N-[4-(cyanomethyl)phenyl]-2-(3-methylanilino)acetamide (PubChem CID 51202790) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-(3-methylanilino)acetamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-(3-methylanilino)acetamide
PubChem CID51202790
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-(3-methylanilino)acetamide
SMILESCc1cccc(NCC(=O)Nc2ccc(CC#N)cc2)c1
InChIInChI=1S/C17H17N3O/c1-13-3-2-4-16(11-13)19-12-17(21)20-15-7-5-14(6-8-15)9-10-18/h2-8,11,19H,9,12H2,1H3,(H,20,21)
InChIKeyPCRIOERMJMULFK-UHFFFAOYSA-N
XLogP3.11
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(cyanomethyl)phenyl]-2-[3-(hydroxymethyl)anilino]acetamide
CID 110878874
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
N-[4-(cyanomethyl)phenyl]-2-[3-(5-methyltetrazol-1-yl)anilino]acetamide
CID 36914785
2-(3-chloro-4-fluoroanilino)-N-[4-(cyanomethyl)phenyl]acetamide
CID 26508347
2-(2-bromoanilino)-N-[4-(cyanomethyl)phenyl]acetamide
CID 42069262
N-[4-(cyanomethyl)phenyl]-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 1249944
2-(3-methylanilino)-N-(4-propan-2-yloxyphenyl)acetamide
CID 39419759
2-(3-cyanoanilino)-N-(3,5-dimethylphenyl)acetamide
CID 26438593
N-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide
CID 55021427
N-[4-(2-methoxyethoxy)phenyl]-2-(3-methylanilino)acetamide
CID 54810605

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-(3-methylanilino)acetamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-(3-methylanilino)acetamide (CID 51202790) is N-[4-(cyanomethyl)phenyl]-2-(3-methylanilino)acetamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-(3-methylanilino)acetamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-(3-methylanilino)acetamide is Cc1cccc(NCC(=O)Nc2ccc(CC#N)cc2)c1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-(3-methylanilino)acetamide?
The InChIKey is PCRIOERMJMULFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-13-3-2-4-16(11-13)19-12-17(21)20-15-7-5-14(6-8-15)9-10-18/h2-8,11,19H,9,12H2,1H3,(H,20,21).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-(3-methylanilino)acetamide?
N-[4-(cyanomethyl)phenyl]-2-(3-methylanilino)acetamide has a molecular weight of 279.34 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2-(3-methylanilino)acetamide is sourced from PubChem (CID 51202790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).