(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxyhexyl]prop-2-enamide

C20H29N3O5 — CID 166868620

IUPAC(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxyhexyl]prop-2-enamide
SMILESCCN(CC)c1ccc(/C=C(\C#N)C(=O)NC[C@@H](O)[C@@H](O)[C@H](O)[C@H](C)O)cc1
InChIInChI=1S/C20H29N3O5/c1-4-23(5-2)16-8-6-14(7-9-16)10-15(11-21)20(28)22-12-17(25)19(27)18(26)13(3)24/h6-10,13,17-19,24-27H,4-5,12H2,1-3H3,(H,22,28)/b15-10+/t13-,17+,18+,19+/m0/s1
InChIKeyFZGIOJWTHWENEB-KGADQSCBSA-N
MW391.47 g/mol
LogP0.02
Rot. Bonds10

About (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxyhexyl]prop-2-enamide

(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxyhexyl]prop-2-enamide (PubChem CID 166868620) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxyhexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxyhexyl]prop-2-enamide
PubChem CID166868620
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxyhexyl]prop-2-enamide
SMILESCCN(CC)c1ccc(/C=C(\C#N)C(=O)NC[C@@H](O)[C@@H](O)[C@H](O)[C@H](C)O)cc1
InChIInChI=1S/C20H29N3O5/c1-4-23(5-2)16-8-6-14(7-9-16)10-15(11-21)20(28)22-12-17(25)19(27)18(26)13(3)24/h6-10,13,17-19,24-27H,4-5,12H2,1-3H3,(H,22,28)/b15-10+/t13-,17+,18+,19+/m0/s1
InChIKeyFZGIOJWTHWENEB-KGADQSCBSA-N
XLogP0.02
TPSA137.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 50.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 160773322
N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 4806187
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-ethoxypropyl)prop-2-enamide
CID 18283669
(Z)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126247855
2-cyano-3-[4-(diethylamino)phenyl]-N-(2,6-dimethylphenyl)prop-2-enamide
CID 3980372
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 682401
2-cyano-N-cyclohexyl-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 3674797
(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide;3-methylbutan-1-ol
CID 153371349
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 8000357
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 6181068
(Z)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-hydroxyphenyl)prop-2-enamide
CID 2344117

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxyhexyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxyhexyl]prop-2-enamide (CID 166868620) is (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxyhexyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxyhexyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxyhexyl]prop-2-enamide is CCN(CC)c1ccc(/C=C(\C#N)C(=O)NC[C@@H](O)[C@@H](O)[C@H](O)[C@H](C)O)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxyhexyl]prop-2-enamide?
The InChIKey is FZGIOJWTHWENEB-KGADQSCBSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-4-23(5-2)16-8-6-14(7-9-16)10-15(11-21)20(28)22-12-17(25)19(27)18(26)13(3)24/h6-10,13,17-19,24-27H,4-5,12H2,1-3H3,(H,22,28)/b15-10+/t13-,17+,18+,19+/m0/s1.
What are the key properties of (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxyhexyl]prop-2-enamide?
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxyhexyl]prop-2-enamide has a molecular weight of 391.47 g/mol, XLogP of 0.02, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxyhexyl]prop-2-enamide is sourced from PubChem (CID 166868620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).