(E)-N-ethoxy-1-[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]ethanimine

C25H30N2O2 — CID 87435506

IUPAC(E)-N-ethoxy-1-[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]ethanimine
SMILESCCO/N=C(\C)c1cccc(-c2ccc3oc(CCN4CCC[C@H]4C)cc3c2)c1
InChIInChI=1S/C25H30N2O2/c1-4-28-26-19(3)20-8-5-9-21(15-20)22-10-11-25-23(16-22)17-24(29-25)12-14-27-13-6-7-18(27)2/h5,8-11,15-18H,4,6-7,12-14H2,1-3H3/b26-19+/t18-/m1/s1
InChIKeyAGQLUSLUHUOAGQ-HCSYCCOESA-N
MW390.53 g/mol
LogP5.89
Rot. Bonds7

About (E)-N-ethoxy-1-[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]ethanimine

(E)-N-ethoxy-1-[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]ethanimine (PubChem CID 87435506) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is (E)-N-ethoxy-1-[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]ethanimine.

Molecular Properties

Compound Name(E)-N-ethoxy-1-[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]ethanimine
PubChem CID87435506
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name(E)-N-ethoxy-1-[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]ethanimine
SMILESCCO/N=C(\C)c1cccc(-c2ccc3oc(CCN4CCC[C@H]4C)cc3c2)c1
InChIInChI=1S/C25H30N2O2/c1-4-28-26-19(3)20-8-5-9-21(15-20)22-10-11-25-23(16-22)17-24(29-25)12-14-27-13-6-7-18(27)2/h5,8-11,15-18H,4,6-7,12-14H2,1-3H3/b26-19+/t18-/m1/s1
InChIKeyAGQLUSLUHUOAGQ-HCSYCCOESA-N
XLogP5.89
TPSA37.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-ethoxy-1-[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]ethanimine?
The IUPAC name of (E)-N-ethoxy-1-[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]ethanimine (CID 87435506) is (E)-N-ethoxy-1-[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]ethanimine.
What is the SMILES notation for (E)-N-ethoxy-1-[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]ethanimine?
The canonical SMILES for (E)-N-ethoxy-1-[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]ethanimine is CCO/N=C(\C)c1cccc(-c2ccc3oc(CCN4CCC[C@H]4C)cc3c2)c1.
What is the InChIKey of (E)-N-ethoxy-1-[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]ethanimine?
The InChIKey is AGQLUSLUHUOAGQ-HCSYCCOESA-N. The full InChI is InChI=1S/C25H30N2O2/c1-4-28-26-19(3)20-8-5-9-21(15-20)22-10-11-25-23(16-22)17-24(29-25)12-14-27-13-6-7-18(27)2/h5,8-11,15-18H,4,6-7,12-14H2,1-3H3/b26-19+/t18-/m1/s1.
What are the key properties of (E)-N-ethoxy-1-[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]ethanimine?
(E)-N-ethoxy-1-[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]ethanimine has a molecular weight of 390.53 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethoxy-1-[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]ethanimine is sourced from PubChem (CID 87435506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).