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

C29H36N2O2 — CID 122398294

IUPAC(2R,3S)-3-(benzhydrylideneamino)-2-cyclohexyl-1-morpholin-4-ylhex-5-en-1-one
SMILESC=CC[C@H](N=C(c1ccccc1)c1ccccc1)[C@H](C(=O)N1CCOCC1)C1CCCCC1
InChIInChI=1S/C29H36N2O2/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/h2,4-5,8-11,15-18,23,26-27H,1,3,6-7,12-14,19-22H2/t26-,27+/m0/s1
InChIKeyCVHORVAFXGQHCG-RRPNLBNLSA-N
MW444.62 g/mol
LogP5.52
Rot. Bonds8

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

(2R,3S)-3-(benzhydrylideneamino)-2-cyclohexyl-1-morpholin-4-ylhex-5-en-1-one (PubChem CID 122398294) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is (2R,3S)-3-(benzhydrylideneamino)-2-cyclohexyl-1-morpholin-4-ylhex-5-en-1-one.

Molecular Properties

Compound Name(2R,3S)-3-(benzhydrylideneamino)-2-cyclohexyl-1-morpholin-4-ylhex-5-en-1-one
PubChem CID122398294
Molecular FormulaC29H36N2O2
Molecular Weight444.62 g/mol
Exact Mass444.28
IUPAC Name(2R,3S)-3-(benzhydrylideneamino)-2-cyclohexyl-1-morpholin-4-ylhex-5-en-1-one
SMILESC=CC[C@H](N=C(c1ccccc1)c1ccccc1)[C@H](C(=O)N1CCOCC1)C1CCCCC1
InChIInChI=1S/C29H36N2O2/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/h2,4-5,8-11,15-18,23,26-27H,1,3,6-7,12-14,19-22H2/t26-,27+/m0/s1
InChIKeyCVHORVAFXGQHCG-RRPNLBNLSA-N
XLogP5.52
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.52
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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Related Compounds

1-Morpholino-2,2-diphenylethanone
CID 229280
1-morpholino-2-(4'H-spiro[cyclopentane-1,3'-isoquinolin]-1'-yl)ethanone hydrochloride
CID 6603210
2-(3,3-Diethyl-3,4-dihydroisoquinolin-1-yl)-1-(morpholin-4-yl)ethanone
CID 672430
1-(Morpholin-4-yl)-3,3-diphenylpropan-1-one
CID 871566
6-(4-Methylphenyl)-2-(3-morpholin-4-yl-3-oxopropyl)-4,5-dihydropyridazin-3-one
CID 15996958
2-[2-(Benzhydrylideneamino)-3-morpholin-4-yl-3-oxopropyl]benzonitrile
CID 134849480
1-(morpholin-4-yl)-2-(4'H-spiro[cyclopentane-1,3'-isoquinolin]-1'-yl)ethanone
CID 659836
3-(2-Fluorophenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-3-phenylpropan-1-one
CID 45224294
4-Benzyl-2-(3-morpholin-4-ylpropyl)-6-phenylpyridazin-3-one
CID 76333310
(2R,3R,6S)-2,6-dibenzyl-3-methyl-4-methylidene-1,7-dimorpholin-4-ylheptane-1,7-dione
CID 12034067
(2R,3S)-3-(benzhydrylideneamino)-2-benzyl-1-morpholin-4-ylhex-5-en-1-one
CID 122398288
(2R,3S)-3-(benzhydrylideneamino)-1-morpholin-4-yl-2-phenylhex-5-en-1-one
CID 122398289

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(benzhydrylideneamino)-2-cyclohexyl-1-morpholin-4-ylhex-5-en-1-one?
The IUPAC name of (2R,3S)-3-(benzhydrylideneamino)-2-cyclohexyl-1-morpholin-4-ylhex-5-en-1-one (CID 122398294) is (2R,3S)-3-(benzhydrylideneamino)-2-cyclohexyl-1-morpholin-4-ylhex-5-en-1-one.
What is the SMILES notation for (2R,3S)-3-(benzhydrylideneamino)-2-cyclohexyl-1-morpholin-4-ylhex-5-en-1-one?
The canonical SMILES for (2R,3S)-3-(benzhydrylideneamino)-2-cyclohexyl-1-morpholin-4-ylhex-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)-2-cyclohexyl-1-morpholin-4-ylhex-5-en-1-one?
The InChIKey is CVHORVAFXGQHCG-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H36N2O2/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/h2,4-5,8-11,15-18,23,26-27H,1,3,6-7,12-14,19-22H2/t26-,27+/m0/s1.
What are the key properties of (2R,3S)-3-(benzhydrylideneamino)-2-cyclohexyl-1-morpholin-4-ylhex-5-en-1-one?
(2R,3S)-3-(benzhydrylideneamino)-2-cyclohexyl-1-morpholin-4-ylhex-5-en-1-one has a molecular weight of 444.62 g/mol, XLogP of 5.52, 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)-2-cyclohexyl-1-morpholin-4-ylhex-5-en-1-one is sourced from PubChem (CID 122398294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).