(E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-propylprop-2-enamide

C15H19N3O — CID 40621500

IUPAC(E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C15H19N3O/c1-4-9-17-15(19)13(11-16)10-12-5-7-14(8-6-12)18(2)3/h5-8,10H,4,9H2,1-3H3,(H,17,19)/b13-10+
InChIKeyVFAYDUSQEZGWFB-JLHYYAGUSA-N
MW257.34 g/mol
LogP2.19
Rot. Bonds5

About (E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-propylprop-2-enamide

(E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-propylprop-2-enamide (PubChem CID 40621500) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-propylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-propylprop-2-enamide
PubChem CID40621500
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name(E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C15H19N3O/c1-4-9-17-15(19)13(11-16)10-12-5-7-14(8-6-12)18(2)3/h5-8,10H,4,9H2,1-3H3,(H,17,19)/b13-10+
InChIKeyVFAYDUSQEZGWFB-JLHYYAGUSA-N
XLogP2.19
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 (E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-propylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-propylprop-2-enamide (CID 40621500) is (E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-propylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-propylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-propylprop-2-enamide is CCCNC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-propylprop-2-enamide?
The InChIKey is VFAYDUSQEZGWFB-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H19N3O/c1-4-9-17-15(19)13(11-16)10-12-5-7-14(8-6-12)18(2)3/h5-8,10H,4,9H2,1-3H3,(H,17,19)/b13-10+.
What are the key properties of (E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-propylprop-2-enamide?
(E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-propylprop-2-enamide has a molecular weight of 257.34 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-propylprop-2-enamide is sourced from PubChem (CID 40621500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).