(3E,5E)-1-[3-(dimethylamino)propanoyl]-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one

C26H30N2O4 — CID 139378323

IUPAC(3E,5E)-1-[3-(dimethylamino)propanoyl]-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
SMILESCOc1ccc(/C=C2\CN(C(=O)CCN(C)C)C/C(=C\c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C26H30N2O4/c1-27(2)14-13-25(29)28-17-21(15-19-5-9-23(31-3)10-6-19)26(30)22(18-28)16-20-7-11-24(32-4)12-8-20/h5-12,15-16H,13-14,17-18H2,1-4H3/b21-15+,22-16+
InChIKeyRHBXHJBQUFHBLG-YHARCJFQSA-N
MW434.54 g/mol
LogP3.53
Rot. Bonds7

About (3E,5E)-1-[3-(dimethylamino)propanoyl]-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one

(3E,5E)-1-[3-(dimethylamino)propanoyl]-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one (PubChem CID 139378323) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is (3E,5E)-1-[3-(dimethylamino)propanoyl]-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-[3-(dimethylamino)propanoyl]-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
PubChem CID139378323
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name(3E,5E)-1-[3-(dimethylamino)propanoyl]-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
SMILESCOc1ccc(/C=C2\CN(C(=O)CCN(C)C)C/C(=C\c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C26H30N2O4/c1-27(2)14-13-25(29)28-17-21(15-19-5-9-23(31-3)10-6-19)26(30)22(18-28)16-20-7-11-24(32-4)12-8-20/h5-12,15-16H,13-14,17-18H2,1-4H3/b21-15+,22-16+
InChIKeyRHBXHJBQUFHBLG-YHARCJFQSA-N
XLogP3.53
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(4-fluoro-3-methylphenyl)methylidene]piperidin-4-one
CID 163755394
1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one;hydrochloride
CID 73243048
3-(dimethylamino)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 110603348
3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoic acid
CID 92525093
(3Z,5E)-1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrate;hydrochloride
CID 69057809
bis(1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one);hydrate;dihydrochloride
CID 173134512
3-[(4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoate
CID 6994913
1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-(dimethylamino)butane-1,2-dione
CID 166866884
(3E,5E)-1-(2-chloroacetyl)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one
CID 138377357
(3E,5E)-3-[(4-chloro-2-fluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(2-fluoro-4-methylphenyl)methylidene]piperidin-4-one
CID 163986724
(3Z,5Z)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
CID 6966481
ethyl 2-[(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexylidene]acetate
CID 10873464

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-[3-(dimethylamino)propanoyl]-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-[3-(dimethylamino)propanoyl]-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one (CID 139378323) is (3E,5E)-1-[3-(dimethylamino)propanoyl]-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-[3-(dimethylamino)propanoyl]-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-[3-(dimethylamino)propanoyl]-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one is COc1ccc(/C=C2\CN(C(=O)CCN(C)C)C/C(=C\c3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of (3E,5E)-1-[3-(dimethylamino)propanoyl]-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one?
The InChIKey is RHBXHJBQUFHBLG-YHARCJFQSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-27(2)14-13-25(29)28-17-21(15-19-5-9-23(31-3)10-6-19)26(30)22(18-28)16-20-7-11-24(32-4)12-8-20/h5-12,15-16H,13-14,17-18H2,1-4H3/b21-15+,22-16+.
What are the key properties of (3E,5E)-1-[3-(dimethylamino)propanoyl]-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one?
(3E,5E)-1-[3-(dimethylamino)propanoyl]-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one has a molecular weight of 434.54 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-[3-(dimethylamino)propanoyl]-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 139378323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).