3-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]-N-(3-phenylpropyl)benzamide

C25H28N2O3 — CID 146459608

IUPAC3-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]-N-(3-phenylpropyl)benzamide
SMILESCN(C)C=C1C(=O)CC(c2cccc(C(=O)NCCCc3ccccc3)c2)CC1=O
InChIInChI=1S/C25H28N2O3/c1-27(2)17-22-23(28)15-21(16-24(22)29)19-11-6-12-20(14-19)25(30)26-13-7-10-18-8-4-3-5-9-18/h3-6,8-9,11-12,14,17,21H,7,10,13,15-16H2,1-2H3,(H,26,30)/b22-17-
InChIKeyXTCSQVWVLWNAHA-XLNRJJMWSA-N
MW404.51 g/mol
LogP3.51
Rot. Bonds7

About 3-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]-N-(3-phenylpropyl)benzamide

3-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]-N-(3-phenylpropyl)benzamide (PubChem CID 146459608) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]-N-(3-phenylpropyl)benzamide.

Molecular Properties

Compound Name3-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]-N-(3-phenylpropyl)benzamide
PubChem CID146459608
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name3-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]-N-(3-phenylpropyl)benzamide
SMILESCN(C)C=C1C(=O)CC(c2cccc(C(=O)NCCCc3ccccc3)c2)CC1=O
InChIInChI=1S/C25H28N2O3/c1-27(2)17-22-23(28)15-21(16-24(22)29)19-11-6-12-20(14-19)25(30)26-13-7-10-18-8-4-3-5-9-18/h3-6,8-9,11-12,14,17,21H,7,10,13,15-16H2,1-2H3,(H,26,30)/b22-17-
InChIKeyXTCSQVWVLWNAHA-XLNRJJMWSA-N
XLogP3.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]-N-(3-phenylpropyl)benzamide?
The IUPAC name of 3-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]-N-(3-phenylpropyl)benzamide (CID 146459608) is 3-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]-N-(3-phenylpropyl)benzamide.
What is the SMILES notation for 3-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]-N-(3-phenylpropyl)benzamide?
The canonical SMILES for 3-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]-N-(3-phenylpropyl)benzamide is CN(C)C=C1C(=O)CC(c2cccc(C(=O)NCCCc3ccccc3)c2)CC1=O.
What is the InChIKey of 3-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]-N-(3-phenylpropyl)benzamide?
The InChIKey is XTCSQVWVLWNAHA-XLNRJJMWSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-27(2)17-22-23(28)15-21(16-24(22)29)19-11-6-12-20(14-19)25(30)26-13-7-10-18-8-4-3-5-9-18/h3-6,8-9,11-12,14,17,21H,7,10,13,15-16H2,1-2H3,(H,26,30)/b22-17-.
What are the key properties of 3-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]-N-(3-phenylpropyl)benzamide?
3-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]-N-(3-phenylpropyl)benzamide has a molecular weight of 404.51 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylaminomethylidene)-3,5-dioxocyclohexyl]-N-(3-phenylpropyl)benzamide is sourced from PubChem (CID 146459608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).