(2R,3S)-3-(benzhydrylideneamino)-1-morpholin-4-yl-2-phenylhex-5-en-1-one

C29H30N2O2 — CID 122398289

IUPAC(2R,3S)-3-(benzhydrylideneamino)-1-morpholin-4-yl-2-phenylhex-5-en-1-one
SMILESC=CC[C@H](N=C(c1ccccc1)c1ccccc1)[C@H](C(=O)N1CCOCC1)c1ccccc1
InChIInChI=1S/C29H30N2O2/c1-2-12-26(30-28(24-15-8-4-9-16-24)25-17-10-5-11-18-25)27(23-13-6-3-7-14-23)29(32)31-19-21-33-22-20-31/h2-11,13-18,26-27H,1,12,19-22H2/t26-,27+/m0/s1
InChIKeyPCGMHGOGMJLPTM-RRPNLBNLSA-N
MW438.57 g/mol
LogP5.11
Rot. Bonds8

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

(2R,3S)-3-(benzhydrylideneamino)-1-morpholin-4-yl-2-phenylhex-5-en-1-one (PubChem CID 122398289) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is (2R,3S)-3-(benzhydrylideneamino)-1-morpholin-4-yl-2-phenylhex-5-en-1-one.

Molecular Properties

Compound Name(2R,3S)-3-(benzhydrylideneamino)-1-morpholin-4-yl-2-phenylhex-5-en-1-one
PubChem CID122398289
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC Name(2R,3S)-3-(benzhydrylideneamino)-1-morpholin-4-yl-2-phenylhex-5-en-1-one
SMILESC=CC[C@H](N=C(c1ccccc1)c1ccccc1)[C@H](C(=O)N1CCOCC1)c1ccccc1
InChIInChI=1S/C29H30N2O2/c1-2-12-26(30-28(24-15-8-4-9-16-24)25-17-10-5-11-18-25)27(23-13-6-3-7-14-23)29(32)31-19-21-33-22-20-31/h2-11,13-18,26-27H,1,12,19-22H2/t26-,27+/m0/s1
InChIKeyPCGMHGOGMJLPTM-RRPNLBNLSA-N
XLogP5.11
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.11
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)-1-morpholin-4-yl-2-phenylhex-5-en-1-one?
The IUPAC name of (2R,3S)-3-(benzhydrylideneamino)-1-morpholin-4-yl-2-phenylhex-5-en-1-one (CID 122398289) is (2R,3S)-3-(benzhydrylideneamino)-1-morpholin-4-yl-2-phenylhex-5-en-1-one.
What is the SMILES notation for (2R,3S)-3-(benzhydrylideneamino)-1-morpholin-4-yl-2-phenylhex-5-en-1-one?
The canonical SMILES for (2R,3S)-3-(benzhydrylideneamino)-1-morpholin-4-yl-2-phenylhex-5-en-1-one is C=CC[C@H](N=C(c1ccccc1)c1ccccc1)[C@H](C(=O)N1CCOCC1)c1ccccc1.
What is the InChIKey of (2R,3S)-3-(benzhydrylideneamino)-1-morpholin-4-yl-2-phenylhex-5-en-1-one?
The InChIKey is PCGMHGOGMJLPTM-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H30N2O2/c1-2-12-26(30-28(24-15-8-4-9-16-24)25-17-10-5-11-18-25)27(23-13-6-3-7-14-23)29(32)31-19-21-33-22-20-31/h2-11,13-18,26-27H,1,12,19-22H2/t26-,27+/m0/s1.
What are the key properties of (2R,3S)-3-(benzhydrylideneamino)-1-morpholin-4-yl-2-phenylhex-5-en-1-one?
(2R,3S)-3-(benzhydrylideneamino)-1-morpholin-4-yl-2-phenylhex-5-en-1-one has a molecular weight of 438.57 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(benzhydrylideneamino)-1-morpholin-4-yl-2-phenylhex-5-en-1-one is sourced from PubChem (CID 122398289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).