(5E)-2-cyclohexylimino-5-[[4-(diethylamino)phenyl]methylidene]-3-heptan-4-yl-1,3-oxazolidin-4-one

C27H41N3O2 — CID 70972082

IUPAC(5E)-2-cyclohexylimino-5-[[4-(diethylamino)phenyl]methylidene]-3-heptan-4-yl-1,3-oxazolidin-4-one
SMILESCCCC(CCC)N1C(=O)/C(=C\c2ccc(N(CC)CC)cc2)O/C1=N\C1CCCCC1
InChIInChI=1S/C27H41N3O2/c1-5-12-24(13-6-2)30-26(31)25(32-27(30)28-22-14-10-9-11-15-22)20-21-16-18-23(19-17-21)29(7-3)8-4/h16-20,22,24H,5-15H2,1-4H3/b25-20+,28-27-
InChIKeyGEPLDMKDMWFSAP-CURVLSCQSA-N
MW439.64 g/mol
LogP6.39
Rot. Bonds10

About (5E)-2-cyclohexylimino-5-[[4-(diethylamino)phenyl]methylidene]-3-heptan-4-yl-1,3-oxazolidin-4-one

(5E)-2-cyclohexylimino-5-[[4-(diethylamino)phenyl]methylidene]-3-heptan-4-yl-1,3-oxazolidin-4-one (PubChem CID 70972082) has the molecular formula C27H41N3O2 and a molecular weight of 439.64 g/mol. Its IUPAC name is (5E)-2-cyclohexylimino-5-[[4-(diethylamino)phenyl]methylidene]-3-heptan-4-yl-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-cyclohexylimino-5-[[4-(diethylamino)phenyl]methylidene]-3-heptan-4-yl-1,3-oxazolidin-4-one
PubChem CID70972082
Molecular FormulaC27H41N3O2
Molecular Weight439.64 g/mol
Exact Mass439.32
IUPAC Name(5E)-2-cyclohexylimino-5-[[4-(diethylamino)phenyl]methylidene]-3-heptan-4-yl-1,3-oxazolidin-4-one
SMILESCCCC(CCC)N1C(=O)/C(=C\c2ccc(N(CC)CC)cc2)O/C1=N\C1CCCCC1
InChIInChI=1S/C27H41N3O2/c1-5-12-24(13-6-2)30-26(31)25(32-27(30)28-22-14-10-9-11-15-22)20-21-16-18-23(19-17-21)29(7-3)8-4/h16-20,22,24H,5-15H2,1-4H3/b25-20+,28-27-
InChIKeyGEPLDMKDMWFSAP-CURVLSCQSA-N
XLogP6.39
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.64
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-2-cyclohexylimino-5-[[4-(diethylamino)phenyl]methylidene]-3-heptan-4-yl-1,3-oxazolidin-4-one?
The IUPAC name of (5E)-2-cyclohexylimino-5-[[4-(diethylamino)phenyl]methylidene]-3-heptan-4-yl-1,3-oxazolidin-4-one (CID 70972082) is (5E)-2-cyclohexylimino-5-[[4-(diethylamino)phenyl]methylidene]-3-heptan-4-yl-1,3-oxazolidin-4-one.
What is the SMILES notation for (5E)-2-cyclohexylimino-5-[[4-(diethylamino)phenyl]methylidene]-3-heptan-4-yl-1,3-oxazolidin-4-one?
The canonical SMILES for (5E)-2-cyclohexylimino-5-[[4-(diethylamino)phenyl]methylidene]-3-heptan-4-yl-1,3-oxazolidin-4-one is CCCC(CCC)N1C(=O)/C(=C\c2ccc(N(CC)CC)cc2)O/C1=N\C1CCCCC1.
What is the InChIKey of (5E)-2-cyclohexylimino-5-[[4-(diethylamino)phenyl]methylidene]-3-heptan-4-yl-1,3-oxazolidin-4-one?
The InChIKey is GEPLDMKDMWFSAP-CURVLSCQSA-N. The full InChI is InChI=1S/C27H41N3O2/c1-5-12-24(13-6-2)30-26(31)25(32-27(30)28-22-14-10-9-11-15-22)20-21-16-18-23(19-17-21)29(7-3)8-4/h16-20,22,24H,5-15H2,1-4H3/b25-20+,28-27-.
What are the key properties of (5E)-2-cyclohexylimino-5-[[4-(diethylamino)phenyl]methylidene]-3-heptan-4-yl-1,3-oxazolidin-4-one?
(5E)-2-cyclohexylimino-5-[[4-(diethylamino)phenyl]methylidene]-3-heptan-4-yl-1,3-oxazolidin-4-one has a molecular weight of 439.64 g/mol, XLogP of 6.39, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-cyclohexylimino-5-[[4-(diethylamino)phenyl]methylidene]-3-heptan-4-yl-1,3-oxazolidin-4-one is sourced from PubChem (CID 70972082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).