(3E,5E)-1-(2-chloroacetyl)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one

C25H28ClN3O2 — CID 138377357

IUPAC(3E,5E)-1-(2-chloroacetyl)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one
SMILESCN(C)c1ccc(/C=C2\CN(C(=O)CCl)C/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C25H28ClN3O2/c1-27(2)22-9-5-18(6-10-22)13-20-16-29(24(30)15-26)17-21(25(20)31)14-19-7-11-23(12-8-19)28(3)4/h5-14H,15-17H2,1-4H3/b20-13+,21-14+
InChIKeyGVILIXCXDFORHL-KVVJQUGZSA-N
MW437.97 g/mol
LogP3.94
Rot. Bonds5

About (3E,5E)-1-(2-chloroacetyl)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one

(3E,5E)-1-(2-chloroacetyl)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one (PubChem CID 138377357) has the molecular formula C25H28ClN3O2 and a molecular weight of 437.97 g/mol. Its IUPAC name is (3E,5E)-1-(2-chloroacetyl)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-(2-chloroacetyl)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one
PubChem CID138377357
Molecular FormulaC25H28ClN3O2
Molecular Weight437.97 g/mol
Exact Mass437.19
IUPAC Name(3E,5E)-1-(2-chloroacetyl)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one
SMILESCN(C)c1ccc(/C=C2\CN(C(=O)CCl)C/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C25H28ClN3O2/c1-27(2)22-9-5-18(6-10-22)13-20-16-29(24(30)15-26)17-21(25(20)31)14-19-7-11-23(12-8-19)28(3)4/h5-14H,15-17H2,1-4H3/b20-13+,21-14+
InChIKeyGVILIXCXDFORHL-KVVJQUGZSA-N
XLogP3.94
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 53.94
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-(2-chloroacetyl)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-(2-chloroacetyl)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one (CID 138377357) is (3E,5E)-1-(2-chloroacetyl)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-(2-chloroacetyl)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-(2-chloroacetyl)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one is CN(C)c1ccc(/C=C2\CN(C(=O)CCl)C/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1.
What is the InChIKey of (3E,5E)-1-(2-chloroacetyl)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one?
The InChIKey is GVILIXCXDFORHL-KVVJQUGZSA-N. The full InChI is InChI=1S/C25H28ClN3O2/c1-27(2)22-9-5-18(6-10-22)13-20-16-29(24(30)15-26)17-21(25(20)31)14-19-7-11-23(12-8-19)28(3)4/h5-14H,15-17H2,1-4H3/b20-13+,21-14+.
What are the key properties of (3E,5E)-1-(2-chloroacetyl)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one?
(3E,5E)-1-(2-chloroacetyl)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one has a molecular weight of 437.97 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-(2-chloroacetyl)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one is sourced from PubChem (CID 138377357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).