N-[4-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]phenyl]acetamide

C17H20N2O3 — CID 146459660

IUPACN-[4-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2CC(=O)C(=CN(C)C)C(=O)C2)cc1
InChIInChI=1S/C17H20N2O3/c1-11(20)18-14-6-4-12(5-7-14)13-8-16(21)15(10-19(2)3)17(22)9-13/h4-7,10,13H,8-9H2,1-3H3,(H,18,20)/b15-10-
InChIKeyBFRIEKUDKJTUAI-GDNBJRDFSA-N
MW300.36 g/mol
LogP2.11
Rot. Bonds3

About N-[4-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]phenyl]acetamide

N-[4-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]phenyl]acetamide (PubChem CID 146459660) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is N-[4-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]phenyl]acetamide
PubChem CID146459660
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC NameN-[4-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2CC(=O)C(=CN(C)C)C(=O)C2)cc1
InChIInChI=1S/C17H20N2O3/c1-11(20)18-14-6-4-12(5-7-14)13-8-16(21)15(10-19(2)3)17(22)9-13/h4-7,10,13H,8-9H2,1-3H3,(H,18,20)/b15-10-
InChIKeyBFRIEKUDKJTUAI-GDNBJRDFSA-N
XLogP2.11
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze N-[4-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]phenyl]acetamide 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 N-[4-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]phenyl]acetamide?
The IUPAC name of N-[4-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]phenyl]acetamide (CID 146459660) is N-[4-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]phenyl]acetamide is CC(=O)Nc1ccc(C2CC(=O)C(=CN(C)C)C(=O)C2)cc1.
What is the InChIKey of N-[4-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]phenyl]acetamide?
The InChIKey is BFRIEKUDKJTUAI-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-11(20)18-14-6-4-12(5-7-14)13-8-16(21)15(10-19(2)3)17(22)9-13/h4-7,10,13H,8-9H2,1-3H3,(H,18,20)/b15-10-.
What are the key properties of N-[4-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]phenyl]acetamide?
N-[4-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]phenyl]acetamide has a molecular weight of 300.36 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]phenyl]acetamide is sourced from PubChem (CID 146459660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).