(3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1-prop-2-enoylpiperidin-4-one

C26H29N3O2 — CID 6478004

IUPAC(3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1-prop-2-enoylpiperidin-4-one
SMILESC=CC(=O)N1C/C(=C/c2ccc(N(C)C)cc2)C(=O)/C(=C\c2ccc(N(C)C)cc2)C1
InChIInChI=1S/C26H29N3O2/c1-6-25(30)29-17-21(15-19-7-11-23(12-8-19)27(2)3)26(31)22(18-29)16-20-9-13-24(14-10-20)28(4)5/h6-16H,1,17-18H2,2-5H3/b21-15-,22-16-
InChIKeyKIJSWTZBZRWQNK-BMJUYKDLSA-N
MW415.54 g/mol
LogP3.88
Rot. Bonds5

About (3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1-prop-2-enoylpiperidin-4-one

(3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1-prop-2-enoylpiperidin-4-one (PubChem CID 6478004) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is (3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1-prop-2-enoylpiperidin-4-one.

Molecular Properties

Compound Name(3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1-prop-2-enoylpiperidin-4-one
PubChem CID6478004
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name(3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1-prop-2-enoylpiperidin-4-one
SMILESC=CC(=O)N1C/C(=C/c2ccc(N(C)C)cc2)C(=O)/C(=C\c2ccc(N(C)C)cc2)C1
InChIInChI=1S/C26H29N3O2/c1-6-25(30)29-17-21(15-19-7-11-23(12-8-19)27(2)3)26(31)22(18-29)16-20-9-13-24(14-10-20)28(4)5/h6-16H,1,17-18H2,2-5H3/b21-15-,22-16-
InChIKeyKIJSWTZBZRWQNK-BMJUYKDLSA-N
XLogP3.88
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.88
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-fluorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
CID 45280989
(3E,5E)-1-(2-chloroacetyl)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one
CID 138377357
(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
CID 6368502
1-benzyl-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one
CID 54125661
2-[(3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-4-oxopiperidin-1-yl]ethylphosphonic acid;trihydrobromide
CID 42632523
(3E,5E)-3,5-dibenzylidene-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-one
CID 12046374
(3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1,1-dimethylpiperidin-1-ium-4-one iodide
CID 45281164
(3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1-[methyl(phenoxy)phosphoryl]piperidin-4-one
CID 135081870
(2E,6E)-2-benzylidene-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one
CID 2313555
(3Z,5Z)-1-acetyl-3,5-dibenzylidenepiperidin-4-one
CID 92525029
(2Z,5Z)-2-[[4-(diethylamino)phenyl]methylidene]-5-[[4-(dimethylamino)phenyl]methylidene]cyclopentan-1-one
CID 20653368
(3E,5E)-1-[3-(dimethylamino)propanoyl]-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
CID 139378323

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1-prop-2-enoylpiperidin-4-one?
The IUPAC name of (3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1-prop-2-enoylpiperidin-4-one (CID 6478004) is (3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1-prop-2-enoylpiperidin-4-one.
What is the SMILES notation for (3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1-prop-2-enoylpiperidin-4-one?
The canonical SMILES for (3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1-prop-2-enoylpiperidin-4-one is C=CC(=O)N1C/C(=C/c2ccc(N(C)C)cc2)C(=O)/C(=C\c2ccc(N(C)C)cc2)C1.
What is the InChIKey of (3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1-prop-2-enoylpiperidin-4-one?
The InChIKey is KIJSWTZBZRWQNK-BMJUYKDLSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-6-25(30)29-17-21(15-19-7-11-23(12-8-19)27(2)3)26(31)22(18-29)16-20-9-13-24(14-10-20)28(4)5/h6-16H,1,17-18H2,2-5H3/b21-15-,22-16-.
What are the key properties of (3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1-prop-2-enoylpiperidin-4-one?
(3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1-prop-2-enoylpiperidin-4-one has a molecular weight of 415.54 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]-1-prop-2-enoylpiperidin-4-one is sourced from PubChem (CID 6478004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).