N-[3-(diethylamino)-2,2-dimethylpropyl]but-2-enamide

C13H26N2O — CID 54428824

IUPACN-[3-(diethylamino)-2,2-dimethylpropyl]but-2-enamide
SMILESCC=CC(=O)NCC(C)(C)CN(CC)CC
InChIInChI=1S/C13H26N2O/c1-6-9-12(16)14-10-13(4,5)11-15(7-2)8-3/h6,9H,7-8,10-11H2,1-5H3,(H,14,16)
InChIKeyWGAWKVBOPIUIQS-UHFFFAOYSA-N
MW226.36 g/mol
LogP2.05
Rot. Bonds7

About N-[3-(diethylamino)-2,2-dimethylpropyl]but-2-enamide

N-[3-(diethylamino)-2,2-dimethylpropyl]but-2-enamide (PubChem CID 54428824) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is N-[3-(diethylamino)-2,2-dimethylpropyl]but-2-enamide.

Molecular Properties

Compound NameN-[3-(diethylamino)-2,2-dimethylpropyl]but-2-enamide
PubChem CID54428824
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC NameN-[3-(diethylamino)-2,2-dimethylpropyl]but-2-enamide
SMILESCC=CC(=O)NCC(C)(C)CN(CC)CC
InChIInChI=1S/C13H26N2O/c1-6-9-12(16)14-10-13(4,5)11-15(7-2)8-3/h6,9H,7-8,10-11H2,1-5H3,(H,14,16)
InChIKeyWGAWKVBOPIUIQS-UHFFFAOYSA-N
XLogP2.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)-2,2-dimethylpropyl]but-2-enamide?
The IUPAC name of N-[3-(diethylamino)-2,2-dimethylpropyl]but-2-enamide (CID 54428824) is N-[3-(diethylamino)-2,2-dimethylpropyl]but-2-enamide.
What is the SMILES notation for N-[3-(diethylamino)-2,2-dimethylpropyl]but-2-enamide?
The canonical SMILES for N-[3-(diethylamino)-2,2-dimethylpropyl]but-2-enamide is CC=CC(=O)NCC(C)(C)CN(CC)CC.
What is the InChIKey of N-[3-(diethylamino)-2,2-dimethylpropyl]but-2-enamide?
The InChIKey is WGAWKVBOPIUIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-6-9-12(16)14-10-13(4,5)11-15(7-2)8-3/h6,9H,7-8,10-11H2,1-5H3,(H,14,16).
What are the key properties of N-[3-(diethylamino)-2,2-dimethylpropyl]but-2-enamide?
N-[3-(diethylamino)-2,2-dimethylpropyl]but-2-enamide has a molecular weight of 226.36 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)-2,2-dimethylpropyl]but-2-enamide is sourced from PubChem (CID 54428824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).