3,5-bis[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one

C30H41N3O — CID 54488176

IUPAC3,5-bis[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one
SMILESCCCN1CC(=Cc2ccc(N(CC)CC)cc2)C(=O)C(=Cc2ccc(N(CC)CC)cc2)C1
InChIInChI=1S/C30H41N3O/c1-6-19-31-22-26(20-24-11-15-28(16-12-24)32(7-2)8-3)30(34)27(23-31)21-25-13-17-29(18-14-25)33(9-4)10-5/h11-18,20-21H,6-10,19,22-23H2,1-5H3
InChIKeyXTVNAAVKODKBKT-UHFFFAOYSA-N
MW459.68 g/mol
LogP6.14
Rot. Bonds10

About 3,5-bis[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one

3,5-bis[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one (PubChem CID 54488176) has the molecular formula C30H41N3O and a molecular weight of 459.68 g/mol. Its IUPAC name is 3,5-bis[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one.

Molecular Properties

Compound Name3,5-bis[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one
PubChem CID54488176
Molecular FormulaC30H41N3O
Molecular Weight459.68 g/mol
Exact Mass459.32
IUPAC Name3,5-bis[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one
SMILESCCCN1CC(=Cc2ccc(N(CC)CC)cc2)C(=O)C(=Cc2ccc(N(CC)CC)cc2)C1
InChIInChI=1S/C30H41N3O/c1-6-19-31-22-26(20-24-11-15-28(16-12-24)32(7-2)8-3)30(34)27(23-31)21-25-13-17-29(18-14-25)33(9-4)10-5/h11-18,20-21H,6-10,19,22-23H2,1-5H3
InChIKeyXTVNAAVKODKBKT-UHFFFAOYSA-N
XLogP6.14
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.68
LogP ≤ 56.14
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': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z,5Z)-3,5-bis[[4-(diethylamino)phenyl]methylidene]-1-methylpiperidin-4-one
CID 2327710
(3E)-3-[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one
CID 110538571
(2Z,6E)-2,6-bis[[4-(diethylamino)phenyl]methylidene]-4-methylcyclohexan-1-one
CID 2304864
2,6-bis[[4-(diethylamino)phenyl]methylidene]cyclohexan-1-one
CID 3385046
(3E,5E)-1-propyl-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 86581647
(2Z,5Z)-2-[[4-(diethylamino)phenyl]methylidene]-5-[[4-(dimethylamino)phenyl]methylidene]cyclopentan-1-one
CID 20653368
(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-propylpiperidin-4-one
CID 86581646
(3Z,5E)-1-propyl-3,5-bis(thiophen-3-ylmethylidene)piperidin-4-one
CID 2392104
3,5-dibenzylidene-1-butylpiperidin-4-one
CID 54431976
2-[(3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-4-oxopiperidin-1-yl]ethylphosphonic acid;trihydrobromide
CID 42632523
2,5-bis[[4-(dibutylamino)phenyl]methylidene]cyclopentan-1-one
CID 69436627
(2E,6E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[[4-(4-fluorophenyl)phenyl]methylidene]cyclohexan-1-one
CID 127027866

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one?
The IUPAC name of 3,5-bis[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one (CID 54488176) is 3,5-bis[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one.
What is the SMILES notation for 3,5-bis[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one?
The canonical SMILES for 3,5-bis[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one is CCCN1CC(=Cc2ccc(N(CC)CC)cc2)C(=O)C(=Cc2ccc(N(CC)CC)cc2)C1.
What is the InChIKey of 3,5-bis[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one?
The InChIKey is XTVNAAVKODKBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O/c1-6-19-31-22-26(20-24-11-15-28(16-12-24)32(7-2)8-3)30(34)27(23-31)21-25-13-17-29(18-14-25)33(9-4)10-5/h11-18,20-21H,6-10,19,22-23H2,1-5H3.
What are the key properties of 3,5-bis[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one?
3,5-bis[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one has a molecular weight of 459.68 g/mol, XLogP of 6.14, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one is sourced from PubChem (CID 54488176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).