(E)-N-benzyl-2-cyano-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide

C17H17N3O2 — CID 921799

IUPAC(E)-N-benzyl-2-cyano-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide
SMILESCN(C)c1ccc(/C=C(\C#N)C(=O)NCc2ccccc2)o1
InChIInChI=1S/C17H17N3O2/c1-20(2)16-9-8-15(22-16)10-14(11-18)17(21)19-12-13-6-4-3-5-7-13/h3-10H,12H2,1-2H3,(H,19,21)/b14-10+
InChIKeyKSEMQYWKFQVZIB-GXDHUFHOSA-N
MW295.34 g/mol
LogP2.57
Rot. Bonds5

About (E)-N-benzyl-2-cyano-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide

(E)-N-benzyl-2-cyano-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide (PubChem CID 921799) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-cyano-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide
PubChem CID921799
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name(E)-N-benzyl-2-cyano-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide
SMILESCN(C)c1ccc(/C=C(\C#N)C(=O)NCc2ccccc2)o1
InChIInChI=1S/C17H17N3O2/c1-20(2)16-9-8-15(22-16)10-14(11-18)17(21)19-12-13-6-4-3-5-7-13/h3-10H,12H2,1-2H3,(H,19,21)/b14-10+
InChIKeyKSEMQYWKFQVZIB-GXDHUFHOSA-N
XLogP2.57
TPSA69.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_furan_B(2)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-benzyl-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6379218
N-benzyl-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamide
CID 4105918
(E)-2-cyano-3-[5-(dimethylamino)furan-2-yl]-N-phenylprop-2-enamide
CID 877036
(E)-2-cyano-3-[5-(dimethylamino)furan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 842358
N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 4736381
(Z)-N-benzyl-2-cyanobut-2-enamide;ethane
CID 156894406
(Z)-N-benzyl-2-cyano-3-[5-(3-fluorophenyl)furan-2-yl]prop-2-enamide
CID 126023538
(E)-N-benzyl-2-cyano-3-[5-[[(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]prop-2-enamide
CID 1138734
N-benzyl-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 4073143
(E)-N-benzyl-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 6529815
(E)-N-benzyl-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 7966899
N-benzyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 5014584

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-2-cyano-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-benzyl-2-cyano-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide (CID 921799) is (E)-N-benzyl-2-cyano-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-2-cyano-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-2-cyano-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide is CN(C)c1ccc(/C=C(\C#N)C(=O)NCc2ccccc2)o1.
What is the InChIKey of (E)-N-benzyl-2-cyano-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide?
The InChIKey is KSEMQYWKFQVZIB-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-20(2)16-9-8-15(22-16)10-14(11-18)17(21)19-12-13-6-4-3-5-7-13/h3-10H,12H2,1-2H3,(H,19,21)/b14-10+.
What are the key properties of (E)-N-benzyl-2-cyano-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide?
(E)-N-benzyl-2-cyano-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide has a molecular weight of 295.34 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-2-cyano-3-[5-(dimethylamino)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 921799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).