(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enamide

C19H19N3O — CID 6212905

IUPAC(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enamide
SMILESCCN(Cc1ccccc1)c1ccc(/C=C(\C#N)C(N)=O)cc1
InChIInChI=1S/C19H19N3O/c1-2-22(14-16-6-4-3-5-7-16)18-10-8-15(9-11-18)12-17(13-20)19(21)23/h3-12H,2,14H2,1H3,(H2,21,23)/b17-12+
InChIKeyNFHDHBVTUVUJJK-SFQUDFHCSA-N
MW305.38 g/mol
LogP3.11
Rot. Bonds6

About (E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enamide

(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enamide (PubChem CID 6212905) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is (E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enamide
PubChem CID6212905
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC Name(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enamide
SMILESCCN(Cc1ccccc1)c1ccc(/C=C(\C#N)C(N)=O)cc1
InChIInChI=1S/C19H19N3O/c1-2-22(14-16-6-4-3-5-7-16)18-10-8-15(9-11-18)12-17(13-20)19(21)23/h3-12H,2,14H2,1H3,(H2,21,23)/b17-12+
InChIKeyNFHDHBVTUVUJJK-SFQUDFHCSA-N
XLogP3.11
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.11
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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Related Compounds

(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 8000357
(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 7911689
3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-cyclohexylprop-2-enamide
CID 3551166
2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium acetate
CID 20836212
(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide;3-methylbutan-1-ol
CID 153371349
(Z)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126247855
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
ethyl 2-cyano-3-[4-[[4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-(hydroxymethyl)anilino]methyl]phenyl]methyl-(hydroxymethyl)amino]phenyl]prop-2-enoate
CID 123772182
[2-[benzyl(ethyl)amino]-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 2369689
butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 90475180
N-[[4-[benzyl(ethyl)amino]phenyl]methylidene]hydroxylamine
CID 2394003
[4-[[4-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyphenyl]methyl]phenyl] 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 123934625

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enamide (CID 6212905) is (E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enamide is CCN(Cc1ccccc1)c1ccc(/C=C(\C#N)C(N)=O)cc1.
What is the InChIKey of (E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enamide?
The InChIKey is NFHDHBVTUVUJJK-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H19N3O/c1-2-22(14-16-6-4-3-5-7-16)18-10-8-15(9-11-18)12-17(13-20)19(21)23/h3-12H,2,14H2,1H3,(H2,21,23)/b17-12+.
What are the key properties of (E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enamide?
(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enamide has a molecular weight of 305.38 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 6212905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).