3,5-bis[(4-morpholin-4-ylphenyl)methylidene]-1-propan-2-ylpiperidin-4-one

C30H37N3O3 — CID 5018916

IUPAC3,5-bis[(4-morpholin-4-ylphenyl)methylidene]-1-propan-2-ylpiperidin-4-one
SMILESCC(C)N1CC(=Cc2ccc(N3CCOCC3)cc2)C(=O)C(=Cc2ccc(N3CCOCC3)cc2)C1
InChIInChI=1S/C30H37N3O3/c1-23(2)33-21-26(19-24-3-7-28(8-4-24)31-11-15-35-16-12-31)30(34)27(22-33)20-25-5-9-29(10-6-25)32-13-17-36-18-14-32/h3-10,19-20,23H,11-18,21-22H2,1-2H3
InChIKeyVTQOPFDARXUZBB-UHFFFAOYSA-N
MW487.64 g/mol
LogP4.12
Rot. Bonds5

About 3,5-bis[(4-morpholin-4-ylphenyl)methylidene]-1-propan-2-ylpiperidin-4-one

3,5-bis[(4-morpholin-4-ylphenyl)methylidene]-1-propan-2-ylpiperidin-4-one (PubChem CID 5018916) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is 3,5-bis[(4-morpholin-4-ylphenyl)methylidene]-1-propan-2-ylpiperidin-4-one.

Molecular Properties

Compound Name3,5-bis[(4-morpholin-4-ylphenyl)methylidene]-1-propan-2-ylpiperidin-4-one
PubChem CID5018916
Molecular FormulaC30H37N3O3
Molecular Weight487.64 g/mol
Exact Mass487.28
IUPAC Name3,5-bis[(4-morpholin-4-ylphenyl)methylidene]-1-propan-2-ylpiperidin-4-one
SMILESCC(C)N1CC(=Cc2ccc(N3CCOCC3)cc2)C(=O)C(=Cc2ccc(N3CCOCC3)cc2)C1
InChIInChI=1S/C30H37N3O3/c1-23(2)33-21-26(19-24-3-7-28(8-4-24)31-11-15-35-16-12-31)30(34)27(22-33)20-25-5-9-29(10-6-25)32-13-17-36-18-14-32/h3-10,19-20,23H,11-18,21-22H2,1-2H3
InChIKeyVTQOPFDARXUZBB-UHFFFAOYSA-N
XLogP4.12
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,6-bis[(4-morpholin-4-ylphenyl)methylidene]cyclohexan-1-one
CID 4536428
(3Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-one
CID 7007670
3,5-bis[(4-nitrophenyl)methylidene]-1-propan-2-ylpiperidin-4-one
CID 3625549
4-[4-[2-(4-morpholin-4-ylphenyl)ethenyl]phenyl]morpholine
CID 141350180
7-hydroxy-2-[(4-morpholin-4-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 175569033
4-methyl-2,6-bis[(4-piperidin-1-ylphenyl)methylidene]cyclohexan-1-one
CID 73243791
(4Z)-1-(4-methylphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione
CID 2253709
1-(4-ethenylphenyl)-4-propan-2-ylpiperazine
CID 141311274
(1S)-2-methyl-1-(4-morpholin-4-ylphenyl)propan-1-amine
CID 124563582
(4E)-1-(4-bromophenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione
CID 1118296
(5E)-3-(3,5-dimethylphenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 9342492
(5E)-1-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1323842

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(4-morpholin-4-ylphenyl)methylidene]-1-propan-2-ylpiperidin-4-one?
The IUPAC name of 3,5-bis[(4-morpholin-4-ylphenyl)methylidene]-1-propan-2-ylpiperidin-4-one (CID 5018916) is 3,5-bis[(4-morpholin-4-ylphenyl)methylidene]-1-propan-2-ylpiperidin-4-one.
What is the SMILES notation for 3,5-bis[(4-morpholin-4-ylphenyl)methylidene]-1-propan-2-ylpiperidin-4-one?
The canonical SMILES for 3,5-bis[(4-morpholin-4-ylphenyl)methylidene]-1-propan-2-ylpiperidin-4-one is CC(C)N1CC(=Cc2ccc(N3CCOCC3)cc2)C(=O)C(=Cc2ccc(N3CCOCC3)cc2)C1.
What is the InChIKey of 3,5-bis[(4-morpholin-4-ylphenyl)methylidene]-1-propan-2-ylpiperidin-4-one?
The InChIKey is VTQOPFDARXUZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3/c1-23(2)33-21-26(19-24-3-7-28(8-4-24)31-11-15-35-16-12-31)30(34)27(22-33)20-25-5-9-29(10-6-25)32-13-17-36-18-14-32/h3-10,19-20,23H,11-18,21-22H2,1-2H3.
What are the key properties of 3,5-bis[(4-morpholin-4-ylphenyl)methylidene]-1-propan-2-ylpiperidin-4-one?
3,5-bis[(4-morpholin-4-ylphenyl)methylidene]-1-propan-2-ylpiperidin-4-one has a molecular weight of 487.64 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(4-morpholin-4-ylphenyl)methylidene]-1-propan-2-ylpiperidin-4-one is sourced from PubChem (CID 5018916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).