4-(dimethylaminomethylidene)-3,5-dioxo-N-propylcyclohexane-1-carboxamide

C13H20N2O3 — CID 146459454

IUPAC4-(dimethylaminomethylidene)-3,5-dioxo-N-propylcyclohexane-1-carboxamide
SMILESCCCNC(=O)C1CC(=O)C(=CN(C)C)C(=O)C1
InChIInChI=1S/C13H20N2O3/c1-4-5-14-13(18)9-6-11(16)10(8-15(2)3)12(17)7-9/h8-9H,4-7H2,1-3H3,(H,14,18)/b10-8-
InChIKeyLEJJIXWRJCJQPI-NTMALXAHSA-N
MW252.31 g/mol
LogP0.51
Rot. Bonds4

About 4-(dimethylaminomethylidene)-3,5-dioxo-N-propylcyclohexane-1-carboxamide

4-(dimethylaminomethylidene)-3,5-dioxo-N-propylcyclohexane-1-carboxamide (PubChem CID 146459454) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-(dimethylaminomethylidene)-3,5-dioxo-N-propylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(dimethylaminomethylidene)-3,5-dioxo-N-propylcyclohexane-1-carboxamide
PubChem CID146459454
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name4-(dimethylaminomethylidene)-3,5-dioxo-N-propylcyclohexane-1-carboxamide
SMILESCCCNC(=O)C1CC(=O)C(=CN(C)C)C(=O)C1
InChIInChI=1S/C13H20N2O3/c1-4-5-14-13(18)9-6-11(16)10(8-15(2)3)12(17)7-9/h8-9H,4-7H2,1-3H3,(H,14,18)/b10-8-
InChIKeyLEJJIXWRJCJQPI-NTMALXAHSA-N
XLogP0.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.51
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylaminomethylidene)-3,5-dioxo-N-propylcyclohexane-1-carboxamide?
The IUPAC name of 4-(dimethylaminomethylidene)-3,5-dioxo-N-propylcyclohexane-1-carboxamide (CID 146459454) is 4-(dimethylaminomethylidene)-3,5-dioxo-N-propylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-(dimethylaminomethylidene)-3,5-dioxo-N-propylcyclohexane-1-carboxamide?
The canonical SMILES for 4-(dimethylaminomethylidene)-3,5-dioxo-N-propylcyclohexane-1-carboxamide is CCCNC(=O)C1CC(=O)C(=CN(C)C)C(=O)C1.
What is the InChIKey of 4-(dimethylaminomethylidene)-3,5-dioxo-N-propylcyclohexane-1-carboxamide?
The InChIKey is LEJJIXWRJCJQPI-NTMALXAHSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-5-14-13(18)9-6-11(16)10(8-15(2)3)12(17)7-9/h8-9H,4-7H2,1-3H3,(H,14,18)/b10-8-.
What are the key properties of 4-(dimethylaminomethylidene)-3,5-dioxo-N-propylcyclohexane-1-carboxamide?
4-(dimethylaminomethylidene)-3,5-dioxo-N-propylcyclohexane-1-carboxamide has a molecular weight of 252.31 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylaminomethylidene)-3,5-dioxo-N-propylcyclohexane-1-carboxamide is sourced from PubChem (CID 146459454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).