N-[(4-cyanophenyl)methyl]-N-methyl-2-(prop-2-enylamino)acetamide

C14H17N3O — CID 79285400

IUPACN-[(4-cyanophenyl)methyl]-N-methyl-2-(prop-2-enylamino)acetamide
SMILESC=CCNCC(=O)N(C)Cc1ccc(C#N)cc1
InChIInChI=1S/C14H17N3O/c1-3-8-16-10-14(18)17(2)11-13-6-4-12(9-15)5-7-13/h3-7,16H,1,8,10-11H2,2H3
InChIKeyPTQVTJUUPDWBCY-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.29
Rot. Bonds6

About N-[(4-cyanophenyl)methyl]-N-methyl-2-(prop-2-enylamino)acetamide

N-[(4-cyanophenyl)methyl]-N-methyl-2-(prop-2-enylamino)acetamide (PubChem CID 79285400) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-N-methyl-2-(prop-2-enylamino)acetamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-N-methyl-2-(prop-2-enylamino)acetamide
PubChem CID79285400
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC NameN-[(4-cyanophenyl)methyl]-N-methyl-2-(prop-2-enylamino)acetamide
SMILESC=CCNCC(=O)N(C)Cc1ccc(C#N)cc1
InChIInChI=1S/C14H17N3O/c1-3-8-16-10-14(18)17(2)11-13-6-4-12(9-15)5-7-13/h3-7,16H,1,8,10-11H2,2H3
InChIKeyPTQVTJUUPDWBCY-UHFFFAOYSA-N
XLogP1.29
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.29
H-Bond Donors ≤ 51
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-bromophenyl)methyl]-N-methyl-2-(prop-2-enylamino)acetamide
CID 78908264
N-methyl-N-[(4-propan-2-ylphenyl)methyl]-2-(prop-2-enylamino)acetamide
CID 78914551
N-[(4-cyanophenyl)methyl]-N-methyl-3-oxobutanamide
CID 54876621
N-[(4-cyanophenyl)methyl]-N-methylbutanamide
CID 60737799
(E)-4-[(4-cyanophenyl)methyl-methylamino]-4-oxobut-2-enoic acid
CID 54875290
N-[1-(4-cyanophenyl)ethyl]-2-(prop-2-enylamino)acetamide
CID 79286223
3-(4-cyanophenyl)-N-[(4-ethylphenyl)methyl]-N-methylpropanamide
CID 31947728
N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-(prop-2-enylamino)acetamide
CID 78914540
2-(1-aminocyclobutyl)-N-[(4-cyanophenyl)methyl]-N-methylacetamide
CID 79853828
N-benzyl-2-[(4-cyanophenyl)sulfonylamino]-N-methylacetamide
CID 112760070
N-[(4-chlorophenyl)methyl]-3-(4-cyanophenyl)-N-methylpropanamide
CID 31988955
N-[(4-cyanophenyl)methyl]-2-(2,6-dichlorophenyl)-N-methylacetamide
CID 39858894

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-N-methyl-2-(prop-2-enylamino)acetamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-N-methyl-2-(prop-2-enylamino)acetamide (CID 79285400) is N-[(4-cyanophenyl)methyl]-N-methyl-2-(prop-2-enylamino)acetamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-N-methyl-2-(prop-2-enylamino)acetamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-N-methyl-2-(prop-2-enylamino)acetamide is C=CCNCC(=O)N(C)Cc1ccc(C#N)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-N-methyl-2-(prop-2-enylamino)acetamide?
The InChIKey is PTQVTJUUPDWBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-3-8-16-10-14(18)17(2)11-13-6-4-12(9-15)5-7-13/h3-7,16H,1,8,10-11H2,2H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-N-methyl-2-(prop-2-enylamino)acetamide?
N-[(4-cyanophenyl)methyl]-N-methyl-2-(prop-2-enylamino)acetamide has a molecular weight of 243.31 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-N-methyl-2-(prop-2-enylamino)acetamide is sourced from PubChem (CID 79285400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).