N-[4-(cyanomethyl)phenyl]-2-(prop-2-enylamino)acetamide

C13H15N3O — CID 78911112

IUPACN-[4-(cyanomethyl)phenyl]-2-(prop-2-enylamino)acetamide
SMILESC=CCNCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C13H15N3O/c1-2-9-15-10-13(17)16-12-5-3-11(4-6-12)7-8-14/h2-6,15H,1,7,9-10H2,(H,16,17)
InChIKeyXEXWWHSTLVAUBK-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.47
Rot. Bonds6

About N-[4-(cyanomethyl)phenyl]-2-(prop-2-enylamino)acetamide

N-[4-(cyanomethyl)phenyl]-2-(prop-2-enylamino)acetamide (PubChem CID 78911112) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-(prop-2-enylamino)acetamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-(prop-2-enylamino)acetamide
PubChem CID78911112
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-(prop-2-enylamino)acetamide
SMILESC=CCNCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C13H15N3O/c1-2-9-15-10-13(17)16-12-5-3-11(4-6-12)7-8-14/h2-6,15H,1,7,9-10H2,(H,16,17)
InChIKeyXEXWWHSTLVAUBK-UHFFFAOYSA-N
XLogP1.47
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-cyanopropan-2-yl)phenyl]-2-(prop-2-enylamino)acetamide
CID 79285468
2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606
N-[4-(cyanomethyl)phenyl]-2-phenylacetamide
CID 674697
2-(4-acetamidophenyl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 26375554
N-[4-(cyanomethyl)phenyl]-2-(4-phenylphenyl)acetamide
CID 26374350
5-bromo-N-[4-(cyanomethyl)phenyl]pentanamide
CID 107908863
N-[4-(cyanomethyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8956965
N-[3-(cyanomethoxy)phenyl]-2-(prop-2-enylamino)acetamide
CID 79285957
N-[4-(morpholin-4-ylmethyl)phenyl]-2-(prop-2-enylamino)acetamide
CID 78912261
N-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide
CID 55021427
N-[4-(cyanomethyl)phenyl]-3,3,3-trifluoropropanamide
CID 60731315
N-[4-(cyanomethyl)phenyl]-2-(4-sulfanylphenyl)acetamide
CID 107028125

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-(prop-2-enylamino)acetamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-(prop-2-enylamino)acetamide (CID 78911112) is N-[4-(cyanomethyl)phenyl]-2-(prop-2-enylamino)acetamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-(prop-2-enylamino)acetamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-(prop-2-enylamino)acetamide is C=CCNCC(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-(prop-2-enylamino)acetamide?
The InChIKey is XEXWWHSTLVAUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-2-9-15-10-13(17)16-12-5-3-11(4-6-12)7-8-14/h2-6,15H,1,7,9-10H2,(H,16,17).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-(prop-2-enylamino)acetamide?
N-[4-(cyanomethyl)phenyl]-2-(prop-2-enylamino)acetamide has a molecular weight of 229.28 g/mol, XLogP of 1.47, 6 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-(prop-2-enylamino)acetamide is sourced from PubChem (CID 78911112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).