2,2-dimethylpropyl 7-[3-(dimethylamino)propylamino]-2-ethyl-6-methyl-7-oxoheptanoate

C20H40N2O3 — CID 118200596

IUPAC2,2-dimethylpropyl 7-[3-(dimethylamino)propylamino]-2-ethyl-6-methyl-7-oxoheptanoate
SMILESCCC(CCCC(C)C(=O)NCCCN(C)C)C(=O)OCC(C)(C)C
InChIInChI=1S/C20H40N2O3/c1-8-17(19(24)25-15-20(3,4)5)12-9-11-16(2)18(23)21-13-10-14-22(6)7/h16-17H,8-15H2,1-7H3,(H,21,23)
InChIKeyKBMDNQGNTWIICM-UHFFFAOYSA-N
MW356.55 g/mol
LogP3.48
Rot. Bonds12

About 2,2-dimethylpropyl 7-[3-(dimethylamino)propylamino]-2-ethyl-6-methyl-7-oxoheptanoate

2,2-dimethylpropyl 7-[3-(dimethylamino)propylamino]-2-ethyl-6-methyl-7-oxoheptanoate (PubChem CID 118200596) has the molecular formula C20H40N2O3 and a molecular weight of 356.55 g/mol. Its IUPAC name is 2,2-dimethylpropyl 7-[3-(dimethylamino)propylamino]-2-ethyl-6-methyl-7-oxoheptanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 7-[3-(dimethylamino)propylamino]-2-ethyl-6-methyl-7-oxoheptanoate
PubChem CID118200596
Molecular FormulaC20H40N2O3
Molecular Weight356.55 g/mol
Exact Mass356.30
IUPAC Name2,2-dimethylpropyl 7-[3-(dimethylamino)propylamino]-2-ethyl-6-methyl-7-oxoheptanoate
SMILESCCC(CCCC(C)C(=O)NCCCN(C)C)C(=O)OCC(C)(C)C
InChIInChI=1S/C20H40N2O3/c1-8-17(19(24)25-15-20(3,4)5)12-9-11-16(2)18(23)21-13-10-14-22(6)7/h16-17H,8-15H2,1-7H3,(H,21,23)
InChIKeyKBMDNQGNTWIICM-UHFFFAOYSA-N
XLogP3.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.55
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[3-(dimethylamino)propyl]-2-methylpropanamide
CID 62729377
2,2-dimethylpropyl 2-ethylhexanoate
CID 22213615
2-(2-ethoxyethoxy)ethyl 5-[3-(dimethylamino)propylamino]-2-ethyl-4-methyl-5-oxopentanoate
CID 155627918
N-[3-(dimethylamino)propyl]-2,2-difluoroacetamide
CID 103600605
[2-[4-(dimethylamino)butanoyloxymethyl]-2-(2-ethylheptanoyloxymethyl)-3-(2-pentylheptanoyloxy)propyl] 2-pentylheptanoate;ethane;propane
CID 171792506
5-(dimethylamino)-N,2-dimethylpentanamide
CID 123779216
N-[3-(dimethylamino)propyl]-2,2-dimethyl-N'-(3-methylbutyl)propanediamide
CID 108960555
6-amino-N-(4-hydroxybutyl)-2-methylheptanamide
CID 106841939
6-amino-2-methyl-N-pentylheptanamide
CID 65292783
N,N'-bis[3-(dimethylamino)propyl]-2-dodecylbutanediamide
CID 54060083
6-amino-2-methyl-N-propylheptanamide
CID 65292773
2-amino-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
CID 106047623

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 7-[3-(dimethylamino)propylamino]-2-ethyl-6-methyl-7-oxoheptanoate?
The IUPAC name of 2,2-dimethylpropyl 7-[3-(dimethylamino)propylamino]-2-ethyl-6-methyl-7-oxoheptanoate (CID 118200596) is 2,2-dimethylpropyl 7-[3-(dimethylamino)propylamino]-2-ethyl-6-methyl-7-oxoheptanoate.
What is the SMILES notation for 2,2-dimethylpropyl 7-[3-(dimethylamino)propylamino]-2-ethyl-6-methyl-7-oxoheptanoate?
The canonical SMILES for 2,2-dimethylpropyl 7-[3-(dimethylamino)propylamino]-2-ethyl-6-methyl-7-oxoheptanoate is CCC(CCCC(C)C(=O)NCCCN(C)C)C(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl 7-[3-(dimethylamino)propylamino]-2-ethyl-6-methyl-7-oxoheptanoate?
The InChIKey is KBMDNQGNTWIICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N2O3/c1-8-17(19(24)25-15-20(3,4)5)12-9-11-16(2)18(23)21-13-10-14-22(6)7/h16-17H,8-15H2,1-7H3,(H,21,23).
What are the key properties of 2,2-dimethylpropyl 7-[3-(dimethylamino)propylamino]-2-ethyl-6-methyl-7-oxoheptanoate?
2,2-dimethylpropyl 7-[3-(dimethylamino)propylamino]-2-ethyl-6-methyl-7-oxoheptanoate has a molecular weight of 356.55 g/mol, XLogP of 3.48, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 7-[3-(dimethylamino)propylamino]-2-ethyl-6-methyl-7-oxoheptanoate is sourced from PubChem (CID 118200596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).