(Z)-N-benzyl-2-cyano-3-(dimethylamino)but-2-enamide

C14H17N3O — CID 870141

IUPAC(Z)-N-benzyl-2-cyano-3-(dimethylamino)but-2-enamide
SMILESC/C(=C(\C#N)C(=O)NCc1ccccc1)N(C)C
InChIInChI=1S/C14H17N3O/c1-11(17(2)3)13(9-15)14(18)16-10-12-7-5-4-6-8-12/h4-8H,10H2,1-3H3,(H,16,18)/b13-11-
InChIKeyVMDJXOHKRLWQLK-QBFSEMIESA-N
MW243.31 g/mol
LogP1.66
Rot. Bonds4

About (Z)-N-benzyl-2-cyano-3-(dimethylamino)but-2-enamide

(Z)-N-benzyl-2-cyano-3-(dimethylamino)but-2-enamide (PubChem CID 870141) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is (Z)-N-benzyl-2-cyano-3-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzyl-2-cyano-3-(dimethylamino)but-2-enamide
PubChem CID870141
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name(Z)-N-benzyl-2-cyano-3-(dimethylamino)but-2-enamide
SMILESC/C(=C(\C#N)C(=O)NCc1ccccc1)N(C)C
InChIInChI=1S/C14H17N3O/c1-11(17(2)3)13(9-15)14(18)16-10-12-7-5-4-6-8-12/h4-8H,10H2,1-3H3,(H,16,18)/b13-11-
InChIKeyVMDJXOHKRLWQLK-QBFSEMIESA-N
XLogP1.66
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-2-cyano-3-(dimethylamino)but-2-enamide?
The IUPAC name of (Z)-N-benzyl-2-cyano-3-(dimethylamino)but-2-enamide (CID 870141) is (Z)-N-benzyl-2-cyano-3-(dimethylamino)but-2-enamide.
What is the SMILES notation for (Z)-N-benzyl-2-cyano-3-(dimethylamino)but-2-enamide?
The canonical SMILES for (Z)-N-benzyl-2-cyano-3-(dimethylamino)but-2-enamide is C/C(=C(\C#N)C(=O)NCc1ccccc1)N(C)C.
What is the InChIKey of (Z)-N-benzyl-2-cyano-3-(dimethylamino)but-2-enamide?
The InChIKey is VMDJXOHKRLWQLK-QBFSEMIESA-N. The full InChI is InChI=1S/C14H17N3O/c1-11(17(2)3)13(9-15)14(18)16-10-12-7-5-4-6-8-12/h4-8H,10H2,1-3H3,(H,16,18)/b13-11-.
What are the key properties of (Z)-N-benzyl-2-cyano-3-(dimethylamino)but-2-enamide?
(Z)-N-benzyl-2-cyano-3-(dimethylamino)but-2-enamide has a molecular weight of 243.31 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzyl-2-cyano-3-(dimethylamino)but-2-enamide is sourced from PubChem (CID 870141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).