(E)-4-[3-[1-[(3R)-piperidin-3-yl]benzimidazol-2-yl]phenyl]but-3-en-2-one

C22H23N3O — CID 58787355

IUPAC(E)-4-[3-[1-[(3R)-piperidin-3-yl]benzimidazol-2-yl]phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1cccc(-c2nc3ccccc3n2[C@@H]2CCCNC2)c1
InChIInChI=1S/C22H23N3O/c1-16(26)11-12-17-6-4-7-18(14-17)22-24-20-9-2-3-10-21(20)25(22)19-8-5-13-23-15-19/h2-4,6-7,9-12,14,19,23H,5,8,13,15H2,1H3/b12-11+/t19-/m1/s1
InChIKeyXTMVZMVGQVFKKK-TZZQJPOUSA-N
MW345.45 g/mol
LogP4.23
Rot. Bonds4

About (E)-4-[3-[1-[(3R)-piperidin-3-yl]benzimidazol-2-yl]phenyl]but-3-en-2-one

(E)-4-[3-[1-[(3R)-piperidin-3-yl]benzimidazol-2-yl]phenyl]but-3-en-2-one (PubChem CID 58787355) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is (E)-4-[3-[1-[(3R)-piperidin-3-yl]benzimidazol-2-yl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[3-[1-[(3R)-piperidin-3-yl]benzimidazol-2-yl]phenyl]but-3-en-2-one
PubChem CID58787355
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name(E)-4-[3-[1-[(3R)-piperidin-3-yl]benzimidazol-2-yl]phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1cccc(-c2nc3ccccc3n2[C@@H]2CCCNC2)c1
InChIInChI=1S/C22H23N3O/c1-16(26)11-12-17-6-4-7-18(14-17)22-24-20-9-2-3-10-21(20)25(22)19-8-5-13-23-15-19/h2-4,6-7,9-12,14,19,23H,5,8,13,15H2,1H3/b12-11+/t19-/m1/s1
InChIKeyXTMVZMVGQVFKKK-TZZQJPOUSA-N
XLogP4.23
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[1-[(3R)-piperidin-3-yl]benzimidazol-2-yl]phenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[3-[1-[(3R)-piperidin-3-yl]benzimidazol-2-yl]phenyl]but-3-en-2-one (CID 58787355) is (E)-4-[3-[1-[(3R)-piperidin-3-yl]benzimidazol-2-yl]phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[3-[1-[(3R)-piperidin-3-yl]benzimidazol-2-yl]phenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[3-[1-[(3R)-piperidin-3-yl]benzimidazol-2-yl]phenyl]but-3-en-2-one is CC(=O)/C=C/c1cccc(-c2nc3ccccc3n2[C@@H]2CCCNC2)c1.
What is the InChIKey of (E)-4-[3-[1-[(3R)-piperidin-3-yl]benzimidazol-2-yl]phenyl]but-3-en-2-one?
The InChIKey is XTMVZMVGQVFKKK-TZZQJPOUSA-N. The full InChI is InChI=1S/C22H23N3O/c1-16(26)11-12-17-6-4-7-18(14-17)22-24-20-9-2-3-10-21(20)25(22)19-8-5-13-23-15-19/h2-4,6-7,9-12,14,19,23H,5,8,13,15H2,1H3/b12-11+/t19-/m1/s1.
What are the key properties of (E)-4-[3-[1-[(3R)-piperidin-3-yl]benzimidazol-2-yl]phenyl]but-3-en-2-one?
(E)-4-[3-[1-[(3R)-piperidin-3-yl]benzimidazol-2-yl]phenyl]but-3-en-2-one has a molecular weight of 345.45 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[1-[(3R)-piperidin-3-yl]benzimidazol-2-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 58787355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).