(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide

C20H27N3O6 — CID 122683876

IUPAC(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide
SMILESCCN(CC)c1ccc(/C=C(\C#N)C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C20H27N3O6/c1-3-23(4-2)14-7-5-12(6-8-14)9-13(10-21)19(27)22-16-18(26)17(25)15(11-24)29-20(16)28/h5-9,15-18,20,24-26,28H,3-4,11H2,1-2H3,(H,22,27)/b13-9+/t15-,16-,17-,18-,20?/m1/s1
InChIKeyRWTNVAILAHPMNX-ZPPLFAJNSA-N
MW405.45 g/mol
LogP-0.64
Rot. Bonds7

About (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide

(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide (PubChem CID 122683876) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide
PubChem CID122683876
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide
SMILESCCN(CC)c1ccc(/C=C(\C#N)C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C20H27N3O6/c1-3-23(4-2)14-7-5-12(6-8-14)9-13(10-21)19(27)22-16-18(26)17(25)15(11-24)29-20(16)28/h5-9,15-18,20,24-26,28H,3-4,11H2,1-2H3,(H,22,27)/b13-9+/t15-,16-,17-,18-,20?/m1/s1
InChIKeyRWTNVAILAHPMNX-ZPPLFAJNSA-N
XLogP-0.64
TPSA146.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 5-0.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]-3-[4-(dipropylamino)phenyl]prop-2-enamide
CID 174112128
1-cyano-2-[4-(diethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide
CID 123648482
(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide
CID 118401092
(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide
CID 122682634
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 160773322
2-cyano-3-[4-(diethylamino)phenyl]-N-(2,6-dimethylphenyl)prop-2-enamide
CID 3980372
(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enamide
CID 166868642
3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-cyclohexylprop-2-enamide
CID 3551166
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 682401
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 6181068
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-ethoxypropyl)prop-2-enamide
CID 18283669

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide (CID 122683876) is (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide is CCN(CC)c1ccc(/C=C(\C#N)C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide?
The InChIKey is RWTNVAILAHPMNX-ZPPLFAJNSA-N. The full InChI is InChI=1S/C20H27N3O6/c1-3-23(4-2)14-7-5-12(6-8-14)9-13(10-21)19(27)22-16-18(26)17(25)15(11-24)29-20(16)28/h5-9,15-18,20,24-26,28H,3-4,11H2,1-2H3,(H,22,27)/b13-9+/t15-,16-,17-,18-,20?/m1/s1.
What are the key properties of (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide?
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide has a molecular weight of 405.45 g/mol, XLogP of -0.64, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide is sourced from PubChem (CID 122683876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).