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

C27H35N3O2 — CID 11189715

IUPAC(2E)-4-[(4-tert-butylphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one
SMILESCN1CCN(c2ccccc2/C=C2/OCCN(Cc3ccc(C(C)(C)C)cc3)C2=O)CC1
InChIInChI=1S/C27H35N3O2/c1-27(2,3)23-11-9-21(10-12-23)20-30-17-18-32-25(26(30)31)19-22-7-5-6-8-24(22)29-15-13-28(4)14-16-29/h5-12,19H,13-18,20H2,1-4H3/b25-19+
InChIKeyRUHHPPRQYOZZRU-NCELDCMTSA-N
MW433.60 g/mol
LogP4.14
Rot. Bonds4

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

(2E)-4-[(4-tert-butylphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one (PubChem CID 11189715) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is (2E)-4-[(4-tert-butylphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one.

Molecular Properties

Compound Name(2E)-4-[(4-tert-butylphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one
PubChem CID11189715
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name(2E)-4-[(4-tert-butylphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one
SMILESCN1CCN(c2ccccc2/C=C2/OCCN(Cc3ccc(C(C)(C)C)cc3)C2=O)CC1
InChIInChI=1S/C27H35N3O2/c1-27(2,3)23-11-9-21(10-12-23)20-30-17-18-32-25(26(30)31)19-22-7-5-6-8-24(22)29-15-13-28(4)14-16-29/h5-12,19H,13-18,20H2,1-4H3/b25-19+
InChIKeyRUHHPPRQYOZZRU-NCELDCMTSA-N
XLogP4.14
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.14
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-chlorophenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one
CID 11452652
(2E)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one
CID 11362192
4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 54508047
(2R)-4-(4-tert-butylphenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one
CID 15984336
(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
1-(2,4-dichlorophenyl)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one
CID 54191443
4-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-2,3-dihydro-1,4-benzoxazine
CID 75508154
1-[3-[(4-tert-butylphenyl)methyl]phenyl]-4-methylpiperazine
CID 174744546
(5R)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-phenyl-1,3-oxazolidin-2-one
CID 57473700
1-[(4-tert-butylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708017
1-[(4-tert-butylphenyl)methyl]-4-hydroxypyrrolidin-2-one
CID 168701837
1-[(4-tert-butylphenyl)methyl]-2H-1,4-benzodiazepin-3-one
CID 70161624

Frequently Asked Questions

What is the IUPAC name of (2E)-4-[(4-tert-butylphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one?
The IUPAC name of (2E)-4-[(4-tert-butylphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one (CID 11189715) is (2E)-4-[(4-tert-butylphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one.
What is the SMILES notation for (2E)-4-[(4-tert-butylphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one?
The canonical SMILES for (2E)-4-[(4-tert-butylphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one is CN1CCN(c2ccccc2/C=C2/OCCN(Cc3ccc(C(C)(C)C)cc3)C2=O)CC1.
What is the InChIKey of (2E)-4-[(4-tert-butylphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one?
The InChIKey is RUHHPPRQYOZZRU-NCELDCMTSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-27(2,3)23-11-9-21(10-12-23)20-30-17-18-32-25(26(30)31)19-22-7-5-6-8-24(22)29-15-13-28(4)14-16-29/h5-12,19H,13-18,20H2,1-4H3/b25-19+.
What are the key properties of (2E)-4-[(4-tert-butylphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one?
(2E)-4-[(4-tert-butylphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one has a molecular weight of 433.60 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-[(4-tert-butylphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one is sourced from PubChem (CID 11189715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).