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

C19H27N3O2 — CID 18283669

IUPAC(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-ethoxypropyl)prop-2-enamide
SMILESCCOCCCNC(=O)/C(C#N)=C/c1ccc(N(CC)CC)cc1
InChIInChI=1S/C19H27N3O2/c1-4-22(5-2)18-10-8-16(9-11-18)14-17(15-20)19(23)21-12-7-13-24-6-3/h8-11,14H,4-7,12-13H2,1-3H3,(H,21,23)/b17-14+
InChIKeyARTLZGVXEICOQT-SAPNQHFASA-N
MW329.44 g/mol
LogP2.98
Rot. Bonds10

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

(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-ethoxypropyl)prop-2-enamide (PubChem CID 18283669) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-ethoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-ethoxypropyl)prop-2-enamide
PubChem CID18283669
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-ethoxypropyl)prop-2-enamide
SMILESCCOCCCNC(=O)/C(C#N)=C/c1ccc(N(CC)CC)cc1
InChIInChI=1S/C19H27N3O2/c1-4-22(5-2)18-10-8-16(9-11-18)14-17(15-20)19(23)21-12-7-13-24-6-3/h8-11,14H,4-7,12-13H2,1-3H3,(H,21,23)/b17-14+
InChIKeyARTLZGVXEICOQT-SAPNQHFASA-N
XLogP2.98
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 4806187
(E)-3-(4-acetamidophenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 7481121
(E)-2-cyano-3-[6-(dipropylamino)naphthalen-2-yl]-N-(3-ethoxypropyl)prop-2-enamide
CID 174362098
(Z)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126247855
(Z)-2-cyano-N-(3-ethoxypropyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
CID 52555364
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 2424677
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(3-ethoxypropyl)prop-2-enamide
CID 7911889
2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 3960178
(E)-3-(3H-benzimidazol-5-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 178189817
(E)-2-cyano-N-(3-ethoxypropyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 35746272
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 160773322
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxyhexyl]prop-2-enamide
CID 166868620

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-ethoxypropyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-ethoxypropyl)prop-2-enamide (CID 18283669) is (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-ethoxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-ethoxypropyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-ethoxypropyl)prop-2-enamide is CCOCCCNC(=O)/C(C#N)=C/c1ccc(N(CC)CC)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-ethoxypropyl)prop-2-enamide?
The InChIKey is ARTLZGVXEICOQT-SAPNQHFASA-N. The full InChI is InChI=1S/C19H27N3O2/c1-4-22(5-2)18-10-8-16(9-11-18)14-17(15-20)19(23)21-12-7-13-24-6-3/h8-11,14H,4-7,12-13H2,1-3H3,(H,21,23)/b17-14+.
What are the key properties of (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-ethoxypropyl)prop-2-enamide?
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-ethoxypropyl)prop-2-enamide has a molecular weight of 329.44 g/mol, XLogP of 2.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-ethoxypropyl)prop-2-enamide is sourced from PubChem (CID 18283669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).