(E)-N-benzyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide

C21H23N3O — CID 685554

IUPAC(E)-N-benzyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide
SMILESCCN(CC)c1ccc(/C=C(\C#N)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C21H23N3O/c1-3-24(4-2)20-12-10-17(11-13-20)14-19(15-22)21(25)23-16-18-8-6-5-7-9-18/h5-14H,3-4,16H2,1-2H3,(H,23,25)/b19-14+
InChIKeyDNKNZUXEZMQUKQ-XMHGGMMESA-N
MW333.44 g/mol
LogP3.76
Rot. Bonds7

About (E)-N-benzyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide

(E)-N-benzyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide (PubChem CID 685554) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide
PubChem CID685554
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name(E)-N-benzyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide
SMILESCCN(CC)c1ccc(/C=C(\C#N)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C21H23N3O/c1-3-24(4-2)20-12-10-17(11-13-20)14-19(15-22)21(25)23-16-18-8-6-5-7-9-18/h5-14H,3-4,16H2,1-2H3,(H,23,25)/b19-14+
InChIKeyDNKNZUXEZMQUKQ-XMHGGMMESA-N
XLogP3.76
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.76
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)-N-benzyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-benzyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide (CID 685554) is (E)-N-benzyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide is CCN(CC)c1ccc(/C=C(\C#N)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of (E)-N-benzyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide?
The InChIKey is DNKNZUXEZMQUKQ-XMHGGMMESA-N. The full InChI is InChI=1S/C21H23N3O/c1-3-24(4-2)20-12-10-17(11-13-20)14-19(15-22)21(25)23-16-18-8-6-5-7-9-18/h5-14H,3-4,16H2,1-2H3,(H,23,25)/b19-14+.
What are the key properties of (E)-N-benzyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide?
(E)-N-benzyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide has a molecular weight of 333.44 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide is sourced from PubChem (CID 685554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).