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

C23H26ClN3O2 — CID 11452652

IUPAC(2E)-4-[(4-chlorophenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one
SMILESCN1CCN(c2ccccc2/C=C2/OCCN(Cc3ccc(Cl)cc3)C2=O)CC1
InChIInChI=1S/C23H26ClN3O2/c1-25-10-12-26(13-11-25)21-5-3-2-4-19(21)16-22-23(28)27(14-15-29-22)17-18-6-8-20(24)9-7-18/h2-9,16H,10-15,17H2,1H3/b22-16+
InChIKeyZSMOCAAUHXCNHE-CJLVFECKSA-N
MW411.93 g/mol
LogP3.49
Rot. Bonds4

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

(2E)-4-[(4-chlorophenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one (PubChem CID 11452652) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is (2E)-4-[(4-chlorophenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one.

Molecular Properties

Compound Name(2E)-4-[(4-chlorophenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one
PubChem CID11452652
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC Name(2E)-4-[(4-chlorophenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one
SMILESCN1CCN(c2ccccc2/C=C2/OCCN(Cc3ccc(Cl)cc3)C2=O)CC1
InChIInChI=1S/C23H26ClN3O2/c1-25-10-12-26(13-11-25)21-5-3-2-4-19(21)16-22-23(28)27(14-15-29-22)17-18-6-8-20(24)9-7-18/h2-9,16H,10-15,17H2,1H3/b22-16+
InChIKeyZSMOCAAUHXCNHE-CJLVFECKSA-N
XLogP3.49
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 54508047
(2E)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one
CID 11362192
1-(2,4-dichlorophenyl)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one
CID 54191443
(2E)-4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one;(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
CID 11671998
3-(4-chlorophenyl)-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]imidazolidine-4-carbaldehyde
CID 174337938
4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine
CID 75508154
4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3,5-dione
CID 54074424
(5R)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-phenyl-1,3-oxazolidin-2-one
CID 57473700
4-[(3,4-dichlorophenyl)methyl]-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one
CID 22346533
1-(3,4-dichlorophenyl)-4-methyl-3-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]piperazine-2-carbaldehyde
CID 174369317
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-chlorophenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one?
The IUPAC name of (2E)-4-[(4-chlorophenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one (CID 11452652) is (2E)-4-[(4-chlorophenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one.
What is the SMILES notation for (2E)-4-[(4-chlorophenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one?
The canonical SMILES for (2E)-4-[(4-chlorophenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one is CN1CCN(c2ccccc2/C=C2/OCCN(Cc3ccc(Cl)cc3)C2=O)CC1.
What is the InChIKey of (2E)-4-[(4-chlorophenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one?
The InChIKey is ZSMOCAAUHXCNHE-CJLVFECKSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-25-10-12-26(13-11-25)21-5-3-2-4-19(21)16-22-23(28)27(14-15-29-22)17-18-6-8-20(24)9-7-18/h2-9,16H,10-15,17H2,1H3/b22-16+.
What are the key properties of (2E)-4-[(4-chlorophenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one?
(2E)-4-[(4-chlorophenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one has a molecular weight of 411.93 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-[(4-chlorophenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one is sourced from PubChem (CID 11452652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).