1-[(3E,5E)-3-[[4-(dimethylamino)phenyl]methylidene]-5-[[4-(methylaminomethyl)phenyl]methylidene]-4-oxocyclohexyl]-3-methylurea

C26H32N4O2 — CID 118358698

IUPAC1-[(3E,5E)-3-[[4-(dimethylamino)phenyl]methylidene]-5-[[4-(methylaminomethyl)phenyl]methylidene]-4-oxocyclohexyl]-3-methylurea
SMILESCNCc1ccc(/C=C2\CC(NC(=O)NC)C/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C26H32N4O2/c1-27-17-20-7-5-18(6-8-20)13-21-15-23(29-26(32)28-2)16-22(25(21)31)14-19-9-11-24(12-10-19)30(3)4/h5-14,23,27H,15-17H2,1-4H3,(H2,28,29,32)/b21-13+,22-14+
InChIKeyDYFZDMUQMYHEJT-JFMUQQRKSA-N
MW432.57 g/mol
LogP3.60
Rot. Bonds6

About 1-[(3E,5E)-3-[[4-(dimethylamino)phenyl]methylidene]-5-[[4-(methylaminomethyl)phenyl]methylidene]-4-oxocyclohexyl]-3-methylurea

1-[(3E,5E)-3-[[4-(dimethylamino)phenyl]methylidene]-5-[[4-(methylaminomethyl)phenyl]methylidene]-4-oxocyclohexyl]-3-methylurea (PubChem CID 118358698) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-[(3E,5E)-3-[[4-(dimethylamino)phenyl]methylidene]-5-[[4-(methylaminomethyl)phenyl]methylidene]-4-oxocyclohexyl]-3-methylurea.

Molecular Properties

Compound Name1-[(3E,5E)-3-[[4-(dimethylamino)phenyl]methylidene]-5-[[4-(methylaminomethyl)phenyl]methylidene]-4-oxocyclohexyl]-3-methylurea
PubChem CID118358698
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name1-[(3E,5E)-3-[[4-(dimethylamino)phenyl]methylidene]-5-[[4-(methylaminomethyl)phenyl]methylidene]-4-oxocyclohexyl]-3-methylurea
SMILESCNCc1ccc(/C=C2\CC(NC(=O)NC)C/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C26H32N4O2/c1-27-17-20-7-5-18(6-8-20)13-21-15-23(29-26(32)28-2)16-22(25(21)31)14-19-9-11-24(12-10-19)30(3)4/h5-14,23,27H,15-17H2,1-4H3,(H2,28,29,32)/b21-13+,22-14+
InChIKeyDYFZDMUQMYHEJT-JFMUQQRKSA-N
XLogP3.60
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-4-oxopiperidin-1-yl]ethylphosphonic acid;trihydrobromide
CID 42632523
(1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[4-(methylaminomethyl)phenyl]hepta-1,4,6-trien-3-one
CID 58833440
(3E,5E)-1-(2-chloroacetyl)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one
CID 138377357
N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[3-(dimethylamino)propyl]benzamide
CID 170021095
1-benzyl-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one
CID 54125661
(2Z,5Z)-2-[[4-(diethylamino)phenyl]methylidene]-5-[[4-(dimethylamino)phenyl]methylidene]cyclopentan-1-one
CID 20653368
(3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1,1-dimethylpiperidin-1-ium-4-one iodide
CID 45281164
(3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1-prop-2-enoylpiperidin-4-one
CID 6478004
4-[4-[4-(dimethylamino)phenyl]-1,4-bis[4-(methylaminomethyl)phenyl]cyclohexyl]-N,N-dimethylaniline
CID 153497949
(2E,6E)-2-benzylidene-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one
CID 2313555
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-4-phenyl-3,4-dihydronaphthalen-1-one
CID 23265611
(2Z,6E)-2,6-bis[[4-(diethylamino)phenyl]methylidene]-4-methylcyclohexan-1-one
CID 2304864

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5E)-3-[[4-(dimethylamino)phenyl]methylidene]-5-[[4-(methylaminomethyl)phenyl]methylidene]-4-oxocyclohexyl]-3-methylurea?
The IUPAC name of 1-[(3E,5E)-3-[[4-(dimethylamino)phenyl]methylidene]-5-[[4-(methylaminomethyl)phenyl]methylidene]-4-oxocyclohexyl]-3-methylurea (CID 118358698) is 1-[(3E,5E)-3-[[4-(dimethylamino)phenyl]methylidene]-5-[[4-(methylaminomethyl)phenyl]methylidene]-4-oxocyclohexyl]-3-methylurea.
What is the SMILES notation for 1-[(3E,5E)-3-[[4-(dimethylamino)phenyl]methylidene]-5-[[4-(methylaminomethyl)phenyl]methylidene]-4-oxocyclohexyl]-3-methylurea?
The canonical SMILES for 1-[(3E,5E)-3-[[4-(dimethylamino)phenyl]methylidene]-5-[[4-(methylaminomethyl)phenyl]methylidene]-4-oxocyclohexyl]-3-methylurea is CNCc1ccc(/C=C2\CC(NC(=O)NC)C/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1.
What is the InChIKey of 1-[(3E,5E)-3-[[4-(dimethylamino)phenyl]methylidene]-5-[[4-(methylaminomethyl)phenyl]methylidene]-4-oxocyclohexyl]-3-methylurea?
The InChIKey is DYFZDMUQMYHEJT-JFMUQQRKSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-27-17-20-7-5-18(6-8-20)13-21-15-23(29-26(32)28-2)16-22(25(21)31)14-19-9-11-24(12-10-19)30(3)4/h5-14,23,27H,15-17H2,1-4H3,(H2,28,29,32)/b21-13+,22-14+.
What are the key properties of 1-[(3E,5E)-3-[[4-(dimethylamino)phenyl]methylidene]-5-[[4-(methylaminomethyl)phenyl]methylidene]-4-oxocyclohexyl]-3-methylurea?
1-[(3E,5E)-3-[[4-(dimethylamino)phenyl]methylidene]-5-[[4-(methylaminomethyl)phenyl]methylidene]-4-oxocyclohexyl]-3-methylurea has a molecular weight of 432.57 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5E)-3-[[4-(dimethylamino)phenyl]methylidene]-5-[[4-(methylaminomethyl)phenyl]methylidene]-4-oxocyclohexyl]-3-methylurea is sourced from PubChem (CID 118358698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).