(2E)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one

C25H31N3O3 — CID 11362192

IUPAC(2E)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one
SMILESCN1CCN(c2ccccc2/C=C2/OCCN(c3ccc(C(C)(C)O)cc3)C2=O)CC1
InChIInChI=1S/C25H31N3O3/c1-25(2,30)20-8-10-21(11-9-20)28-16-17-31-23(24(28)29)18-19-6-4-5-7-22(19)27-14-12-26(3)13-15-27/h4-11,18,30H,12-17H2,1-3H3/b23-18+
InChIKeyYBYOQGIMOZAQOB-PTGBLXJZSA-N
MW421.54 g/mol
LogP3.07
Rot. Bonds4

About (2E)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one

(2E)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one (PubChem CID 11362192) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is (2E)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one.

Molecular Properties

Compound Name(2E)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one
PubChem CID11362192
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name(2E)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one
SMILESCN1CCN(c2ccccc2/C=C2/OCCN(c3ccc(C(C)(C)O)cc3)C2=O)CC1
InChIInChI=1S/C25H31N3O3/c1-25(2,30)20-8-10-21(11-9-20)28-16-17-31-23(24(28)29)18-19-6-4-5-7-22(19)27-14-12-26(3)13-15-27/h4-11,18,30H,12-17H2,1-3H3/b23-18+
InChIKeyYBYOQGIMOZAQOB-PTGBLXJZSA-N
XLogP3.07
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-4-[(4-tert-butylphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one
CID 11189715
(2E)-4-[(4-chlorophenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one
CID 11452652
2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-[4-(oxan-4-yl)phenyl]morpholin-3-one
CID 69338561
(2R)-4-(4-tert-butylphenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one
CID 15984336
2-[[2-(4-tert-butylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one
CID 54040562
1-(2,4-dichlorophenyl)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one
CID 54191443
1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one
CID 11611550
4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3,5-dione
CID 54074424
3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one;hydrochloride
CID 22343561
4-(3,4-dichlorophenyl)-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one
CID 22346562
4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 54508047
1-(4-chlorophenyl)-3-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-2-one
CID 54102788

Frequently Asked Questions

What is the IUPAC name of (2E)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one?
The IUPAC name of (2E)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one (CID 11362192) is (2E)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one.
What is the SMILES notation for (2E)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one?
The canonical SMILES for (2E)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one is CN1CCN(c2ccccc2/C=C2/OCCN(c3ccc(C(C)(C)O)cc3)C2=O)CC1.
What is the InChIKey of (2E)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one?
The InChIKey is YBYOQGIMOZAQOB-PTGBLXJZSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-25(2,30)20-8-10-21(11-9-20)28-16-17-31-23(24(28)29)18-19-6-4-5-7-22(19)27-14-12-26(3)13-15-27/h4-11,18,30H,12-17H2,1-3H3/b23-18+.
What are the key properties of (2E)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one?
(2E)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one has a molecular weight of 421.54 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one is sourced from PubChem (CID 11362192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).