(5E)-3-cyclohexyl-2-cyclohexylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-oxazolidin-4-one

C27H39N3O3 — CID 59025214

IUPAC(5E)-3-cyclohexyl-2-cyclohexylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-oxazolidin-4-one
SMILESCCN(CC)c1ccc(/C=C2/O/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c(OC)c1
InChIInChI=1S/C27H39N3O3/c1-4-29(5-2)23-17-16-20(24(19-23)32-3)18-25-26(31)30(22-14-10-7-11-15-22)27(33-25)28-21-12-8-6-9-13-21/h16-19,21-22H,4-15H2,1-3H3/b25-18+,28-27-
InChIKeyOKKVLWNVTCNEPO-AJGXWLHTSA-N
MW453.63 g/mol
LogP5.76
Rot. Bonds7

About (5E)-3-cyclohexyl-2-cyclohexylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-oxazolidin-4-one

(5E)-3-cyclohexyl-2-cyclohexylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-oxazolidin-4-one (PubChem CID 59025214) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is (5E)-3-cyclohexyl-2-cyclohexylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-cyclohexyl-2-cyclohexylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-oxazolidin-4-one
PubChem CID59025214
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC Name(5E)-3-cyclohexyl-2-cyclohexylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-oxazolidin-4-one
SMILESCCN(CC)c1ccc(/C=C2/O/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c(OC)c1
InChIInChI=1S/C27H39N3O3/c1-4-29(5-2)23-17-16-20(24(19-23)32-3)18-25-26(31)30(22-14-10-7-11-15-22)27(33-25)28-21-12-8-6-9-13-21/h16-19,21-22H,4-15H2,1-3H3/b25-18+,28-27-
InChIKeyOKKVLWNVTCNEPO-AJGXWLHTSA-N
XLogP5.76
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

(5E)-3-cyclohexyl-2-cyclohexylimino-5-[[4-(diethylamino)cyclohexa-1,3-dien-1-yl]methylidene]-1,3-oxazolidin-4-one
CID 118963898
(5E)-2-cyclohexylimino-5-[[4-(diethylamino)phenyl]methylidene]-3-ethyl-1,3-oxazolidin-4-one
CID 59297361
(5E)-2-cyclohexylimino-5-[[4-(diethylamino)phenyl]methylidene]-3-heptan-4-yl-1,3-oxazolidin-4-one
CID 70972082
(5E)-3-cyclohexyl-2-cyclohexylimino-5-[(4-morpholin-4-ylphenyl)methylidene]-1,3-oxazolidin-4-one
CID 59297359
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3897194
(5E)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124665831
(5E)-3-cyclopentyl-2-cyclopentylimino-5-[(Z,2E)-5-(ethylamino)-2-ethylidenepent-3-enylidene]-1,3-oxazolidin-4-one
CID 134503014
(5E)-1-cyclohexyl-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1380858
(3E)-3-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-ethylindol-2-one
CID 126202963
5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1414409
(5E)-3-benzyl-2-benzylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 5289648
3-cyclohexyl-2-cyclohexylimino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 3958799

Frequently Asked Questions

What is the IUPAC name of (5E)-3-cyclohexyl-2-cyclohexylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-oxazolidin-4-one?
The IUPAC name of (5E)-3-cyclohexyl-2-cyclohexylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-oxazolidin-4-one (CID 59025214) is (5E)-3-cyclohexyl-2-cyclohexylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-oxazolidin-4-one.
What is the SMILES notation for (5E)-3-cyclohexyl-2-cyclohexylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-oxazolidin-4-one?
The canonical SMILES for (5E)-3-cyclohexyl-2-cyclohexylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-oxazolidin-4-one is CCN(CC)c1ccc(/C=C2/O/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c(OC)c1.
What is the InChIKey of (5E)-3-cyclohexyl-2-cyclohexylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-oxazolidin-4-one?
The InChIKey is OKKVLWNVTCNEPO-AJGXWLHTSA-N. The full InChI is InChI=1S/C27H39N3O3/c1-4-29(5-2)23-17-16-20(24(19-23)32-3)18-25-26(31)30(22-14-10-7-11-15-22)27(33-25)28-21-12-8-6-9-13-21/h16-19,21-22H,4-15H2,1-3H3/b25-18+,28-27-.
What are the key properties of (5E)-3-cyclohexyl-2-cyclohexylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-oxazolidin-4-one?
(5E)-3-cyclohexyl-2-cyclohexylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-oxazolidin-4-one has a molecular weight of 453.63 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-cyclohexyl-2-cyclohexylimino-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-oxazolidin-4-one is sourced from PubChem (CID 59025214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).