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

C30H33N3O — CID 54125661

IUPAC1-benzyl-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one
SMILESCN(C)c1ccc(C=C2CN(Cc3ccccc3)CC(=Cc3ccc(N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C30H33N3O/c1-31(2)28-14-10-23(11-15-28)18-26-21-33(20-25-8-6-5-7-9-25)22-27(30(26)34)19-24-12-16-29(17-13-24)32(3)4/h5-19H,20-22H2,1-4H3
InChIKeyNQTTYYJHLXXACE-UHFFFAOYSA-N
MW451.61 g/mol
LogP5.37
Rot. Bonds6

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

1-benzyl-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one (PubChem CID 54125661) has the molecular formula C30H33N3O and a molecular weight of 451.61 g/mol. Its IUPAC name is 1-benzyl-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one.

Molecular Properties

Compound Name1-benzyl-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one
PubChem CID54125661
Molecular FormulaC30H33N3O
Molecular Weight451.61 g/mol
Exact Mass451.26
IUPAC Name1-benzyl-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one
SMILESCN(C)c1ccc(C=C2CN(Cc3ccccc3)CC(=Cc3ccc(N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C30H33N3O/c1-31(2)28-14-10-23(11-15-28)18-26-21-33(20-25-8-6-5-7-9-25)22-27(30(26)34)19-24-12-16-29(17-13-24)32(3)4/h5-19H,20-22H2,1-4H3
InChIKeyNQTTYYJHLXXACE-UHFFFAOYSA-N
XLogP5.37
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.37
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'}

Analyze 1-benzyl-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one?
The IUPAC name of 1-benzyl-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one (CID 54125661) is 1-benzyl-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one.
What is the SMILES notation for 1-benzyl-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one?
The canonical SMILES for 1-benzyl-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one is CN(C)c1ccc(C=C2CN(Cc3ccccc3)CC(=Cc3ccc(N(C)C)cc3)C2=O)cc1.
What is the InChIKey of 1-benzyl-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one?
The InChIKey is NQTTYYJHLXXACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O/c1-31(2)28-14-10-23(11-15-28)18-26-21-33(20-25-8-6-5-7-9-25)22-27(30(26)34)19-24-12-16-29(17-13-24)32(3)4/h5-19H,20-22H2,1-4H3.
What are the key properties of 1-benzyl-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one?
1-benzyl-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one has a molecular weight of 451.61 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one is sourced from PubChem (CID 54125661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).