2-ethyl-2,4,4-trimethyl-N-[2-[2-(methylamino)ethylamino]ethyl]-5-oxohexanamide

C16H33N3O2 — CID 118900851

IUPAC2-ethyl-2,4,4-trimethyl-N-[2-[2-(methylamino)ethylamino]ethyl]-5-oxohexanamide
SMILESCCC(C)(CC(C)(C)C(C)=O)C(=O)NCCNCCNC
InChIInChI=1S/C16H33N3O2/c1-7-16(5,12-15(3,4)13(2)20)14(21)19-11-10-18-9-8-17-6/h17-18H,7-12H2,1-6H3,(H,19,21)
InChIKeyOPNVGTCQQFYPAX-UHFFFAOYSA-N
MW299.46 g/mol
LogP1.33
Rot. Bonds11

About 2-ethyl-2,4,4-trimethyl-N-[2-[2-(methylamino)ethylamino]ethyl]-5-oxohexanamide

2-ethyl-2,4,4-trimethyl-N-[2-[2-(methylamino)ethylamino]ethyl]-5-oxohexanamide (PubChem CID 118900851) has the molecular formula C16H33N3O2 and a molecular weight of 299.46 g/mol. Its IUPAC name is 2-ethyl-2,4,4-trimethyl-N-[2-[2-(methylamino)ethylamino]ethyl]-5-oxohexanamide.

Molecular Properties

Compound Name2-ethyl-2,4,4-trimethyl-N-[2-[2-(methylamino)ethylamino]ethyl]-5-oxohexanamide
PubChem CID118900851
Molecular FormulaC16H33N3O2
Molecular Weight299.46 g/mol
Exact Mass299.26
IUPAC Name2-ethyl-2,4,4-trimethyl-N-[2-[2-(methylamino)ethylamino]ethyl]-5-oxohexanamide
SMILESCCC(C)(CC(C)(C)C(C)=O)C(=O)NCCNCCNC
InChIInChI=1S/C16H33N3O2/c1-7-16(5,12-15(3,4)13(2)20)14(21)19-11-10-18-9-8-17-6/h17-18H,7-12H2,1-6H3,(H,19,21)
InChIKeyOPNVGTCQQFYPAX-UHFFFAOYSA-N
XLogP1.33
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-3,3,5,7,7-pentamethylnonane-2,8-dione
CID 58195604
N-(2-hydroxyethyl)-2,2,4,4-tetramethyl-5-oxohexanamide
CID 166130930
N-[2-(2,3-diaminopropanoylamino)ethyl]-4-ethyl-2,2,4-trimethyl-N'-[2-(2-methylbutanoylamino)ethyl]pentanediamide
CID 118680843
(5R)-3,3,5-trimethyl-5-(methylamino)heptan-2-one
CID 118120014
2,3-dimethylbutane;N-(2-hydroxyethyl)-2,2,4,4-tetramethyl-5-oxohexanamide;2-methylpropan-1-ol
CID 166130929
3-ethyl-3-methyl-5-[2-methyl-4-(methylamino)butan-2-yl]oxypentan-2-one
CID 142391928
3-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]propyl-trimethylazanium
CID 58271441
N-(4-acetamidobutyl)-2-(hydroxymethyl)-2-methylbutanamide
CID 138744699
ethyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate
CID 58612876
N-(3-aminopropyl)-2-ethyl-2-methylbutanamide
CID 88552246
N-[2-(ethylamino)ethyl]acetamide;propane
CID 159314545
N-[2-[2-[2-[2-(ethylamino)ethylamino]ethylamino]ethylamino]ethyl]acetamide
CID 88534902

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2,4,4-trimethyl-N-[2-[2-(methylamino)ethylamino]ethyl]-5-oxohexanamide?
The IUPAC name of 2-ethyl-2,4,4-trimethyl-N-[2-[2-(methylamino)ethylamino]ethyl]-5-oxohexanamide (CID 118900851) is 2-ethyl-2,4,4-trimethyl-N-[2-[2-(methylamino)ethylamino]ethyl]-5-oxohexanamide.
What is the SMILES notation for 2-ethyl-2,4,4-trimethyl-N-[2-[2-(methylamino)ethylamino]ethyl]-5-oxohexanamide?
The canonical SMILES for 2-ethyl-2,4,4-trimethyl-N-[2-[2-(methylamino)ethylamino]ethyl]-5-oxohexanamide is CCC(C)(CC(C)(C)C(C)=O)C(=O)NCCNCCNC.
What is the InChIKey of 2-ethyl-2,4,4-trimethyl-N-[2-[2-(methylamino)ethylamino]ethyl]-5-oxohexanamide?
The InChIKey is OPNVGTCQQFYPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O2/c1-7-16(5,12-15(3,4)13(2)20)14(21)19-11-10-18-9-8-17-6/h17-18H,7-12H2,1-6H3,(H,19,21).
What are the key properties of 2-ethyl-2,4,4-trimethyl-N-[2-[2-(methylamino)ethylamino]ethyl]-5-oxohexanamide?
2-ethyl-2,4,4-trimethyl-N-[2-[2-(methylamino)ethylamino]ethyl]-5-oxohexanamide has a molecular weight of 299.46 g/mol, XLogP of 1.33, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2,4,4-trimethyl-N-[2-[2-(methylamino)ethylamino]ethyl]-5-oxohexanamide is sourced from PubChem (CID 118900851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).