(2R,3S)-3-(benzhydrylideneamino)-2-benzyl-1-morpholin-4-ylhex-5-en-1-one

C30H32N2O2 — CID 122398288

IUPAC(2R,3S)-3-(benzhydrylideneamino)-2-benzyl-1-morpholin-4-ylhex-5-en-1-one
SMILESC=CC[C@H](N=C(c1ccccc1)c1ccccc1)[C@@H](Cc1ccccc1)C(=O)N1CCOCC1
InChIInChI=1S/C30H32N2O2/c1-2-12-28(31-29(25-15-8-4-9-16-25)26-17-10-5-11-18-26)27(23-24-13-6-3-7-14-24)30(33)32-19-21-34-22-20-32/h2-11,13-18,27-28H,1,12,19-23H2/t27-,28+/m1/s1
InChIKeyDJPPRFRBYNHMAX-IZLXSDGUSA-N
MW452.60 g/mol
LogP5.19
Rot. Bonds9

About (2R,3S)-3-(benzhydrylideneamino)-2-benzyl-1-morpholin-4-ylhex-5-en-1-one

(2R,3S)-3-(benzhydrylideneamino)-2-benzyl-1-morpholin-4-ylhex-5-en-1-one (PubChem CID 122398288) has the molecular formula C30H32N2O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is (2R,3S)-3-(benzhydrylideneamino)-2-benzyl-1-morpholin-4-ylhex-5-en-1-one.

Molecular Properties

Compound Name(2R,3S)-3-(benzhydrylideneamino)-2-benzyl-1-morpholin-4-ylhex-5-en-1-one
PubChem CID122398288
Molecular FormulaC30H32N2O2
Molecular Weight452.60 g/mol
Exact Mass452.25
IUPAC Name(2R,3S)-3-(benzhydrylideneamino)-2-benzyl-1-morpholin-4-ylhex-5-en-1-one
SMILESC=CC[C@H](N=C(c1ccccc1)c1ccccc1)[C@@H](Cc1ccccc1)C(=O)N1CCOCC1
InChIInChI=1S/C30H32N2O2/c1-2-12-28(31-29(25-15-8-4-9-16-25)26-17-10-5-11-18-26)27(23-24-13-6-3-7-14-24)30(33)32-19-21-34-22-20-32/h2-11,13-18,27-28H,1,12,19-23H2/t27-,28+/m1/s1
InChIKeyDJPPRFRBYNHMAX-IZLXSDGUSA-N
XLogP5.19
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(benzhydrylideneamino)-2-benzyl-1-morpholin-4-ylhex-5-en-1-one?
The IUPAC name of (2R,3S)-3-(benzhydrylideneamino)-2-benzyl-1-morpholin-4-ylhex-5-en-1-one (CID 122398288) is (2R,3S)-3-(benzhydrylideneamino)-2-benzyl-1-morpholin-4-ylhex-5-en-1-one.
What is the SMILES notation for (2R,3S)-3-(benzhydrylideneamino)-2-benzyl-1-morpholin-4-ylhex-5-en-1-one?
The canonical SMILES for (2R,3S)-3-(benzhydrylideneamino)-2-benzyl-1-morpholin-4-ylhex-5-en-1-one is C=CC[C@H](N=C(c1ccccc1)c1ccccc1)[C@@H](Cc1ccccc1)C(=O)N1CCOCC1.
What is the InChIKey of (2R,3S)-3-(benzhydrylideneamino)-2-benzyl-1-morpholin-4-ylhex-5-en-1-one?
The InChIKey is DJPPRFRBYNHMAX-IZLXSDGUSA-N. The full InChI is InChI=1S/C30H32N2O2/c1-2-12-28(31-29(25-15-8-4-9-16-25)26-17-10-5-11-18-26)27(23-24-13-6-3-7-14-24)30(33)32-19-21-34-22-20-32/h2-11,13-18,27-28H,1,12,19-23H2/t27-,28+/m1/s1.
What are the key properties of (2R,3S)-3-(benzhydrylideneamino)-2-benzyl-1-morpholin-4-ylhex-5-en-1-one?
(2R,3S)-3-(benzhydrylideneamino)-2-benzyl-1-morpholin-4-ylhex-5-en-1-one has a molecular weight of 452.60 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(benzhydrylideneamino)-2-benzyl-1-morpholin-4-ylhex-5-en-1-one is sourced from PubChem (CID 122398288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).