4,4-diethyl-2,2,6-tris(methylamino)heptane-3,5-dione

C14H29N3O2 — CID 174360106

IUPAC4,4-diethyl-2,2,6-tris(methylamino)heptane-3,5-dione
SMILESCCC(CC)(C(=O)C(C)NC)C(=O)C(C)(NC)NC
InChIInChI=1S/C14H29N3O2/c1-8-14(9-2,11(18)10(3)15-5)12(19)13(4,16-6)17-7/h10,15-17H,8-9H2,1-7H3
InChIKeyHFHHOGWZJRDFDD-UHFFFAOYSA-N
MW271.40 g/mol
LogP0.69
Rot. Bonds9

About 4,4-diethyl-2,2,6-tris(methylamino)heptane-3,5-dione

4,4-diethyl-2,2,6-tris(methylamino)heptane-3,5-dione (PubChem CID 174360106) has the molecular formula C14H29N3O2 and a molecular weight of 271.40 g/mol. Its IUPAC name is 4,4-diethyl-2,2,6-tris(methylamino)heptane-3,5-dione.

Molecular Properties

Compound Name4,4-diethyl-2,2,6-tris(methylamino)heptane-3,5-dione
PubChem CID174360106
Molecular FormulaC14H29N3O2
Molecular Weight271.40 g/mol
Exact Mass271.23
IUPAC Name4,4-diethyl-2,2,6-tris(methylamino)heptane-3,5-dione
SMILESCCC(CC)(C(=O)C(C)NC)C(=O)C(C)(NC)NC
InChIInChI=1S/C14H29N3O2/c1-8-14(9-2,11(18)10(3)15-5)12(19)13(4,16-6)17-7/h10,15-17H,8-9H2,1-7H3
InChIKeyHFHHOGWZJRDFDD-UHFFFAOYSA-N
XLogP0.69
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4,4-diethyl-2,2,6-tris(methylamino)heptane-3,5-dione 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 4,4-diethyl-2,2,6-tris(methylamino)heptane-3,5-dione?
The IUPAC name of 4,4-diethyl-2,2,6-tris(methylamino)heptane-3,5-dione (CID 174360106) is 4,4-diethyl-2,2,6-tris(methylamino)heptane-3,5-dione.
What is the SMILES notation for 4,4-diethyl-2,2,6-tris(methylamino)heptane-3,5-dione?
The canonical SMILES for 4,4-diethyl-2,2,6-tris(methylamino)heptane-3,5-dione is CCC(CC)(C(=O)C(C)NC)C(=O)C(C)(NC)NC.
What is the InChIKey of 4,4-diethyl-2,2,6-tris(methylamino)heptane-3,5-dione?
The InChIKey is HFHHOGWZJRDFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2/c1-8-14(9-2,11(18)10(3)15-5)12(19)13(4,16-6)17-7/h10,15-17H,8-9H2,1-7H3.
What are the key properties of 4,4-diethyl-2,2,6-tris(methylamino)heptane-3,5-dione?
4,4-diethyl-2,2,6-tris(methylamino)heptane-3,5-dione has a molecular weight of 271.40 g/mol, XLogP of 0.69, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethyl-2,2,6-tris(methylamino)heptane-3,5-dione is sourced from PubChem (CID 174360106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).