3-(dimethylamino)-N-propylbut-2-enamide

C9H18N2O — CID 54003493

IUPAC3-(dimethylamino)-N-propylbut-2-enamide
SMILESCCCNC(=O)C=C(C)N(C)C
InChIInChI=1S/C9H18N2O/c1-5-6-10-9(12)7-8(2)11(3)4/h7H,5-6H2,1-4H3,(H,10,12)
InChIKeyKNGIQRUYFJIADL-UHFFFAOYSA-N
MW170.26 g/mol
LogP0.98
Rot. Bonds4

About 3-(dimethylamino)-N-propylbut-2-enamide

3-(dimethylamino)-N-propylbut-2-enamide (PubChem CID 54003493) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 3-(dimethylamino)-N-propylbut-2-enamide.

Molecular Properties

Compound Name3-(dimethylamino)-N-propylbut-2-enamide
PubChem CID54003493
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name3-(dimethylamino)-N-propylbut-2-enamide
SMILESCCCNC(=O)C=C(C)N(C)C
InChIInChI=1S/C9H18N2O/c1-5-6-10-9(12)7-8(2)11(3)4/h7H,5-6H2,1-4H3,(H,10,12)
InChIKeyKNGIQRUYFJIADL-UHFFFAOYSA-N
XLogP0.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.98
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 3-(dimethylamino)-N-propylbut-2-enamide?
The IUPAC name of 3-(dimethylamino)-N-propylbut-2-enamide (CID 54003493) is 3-(dimethylamino)-N-propylbut-2-enamide.
What is the SMILES notation for 3-(dimethylamino)-N-propylbut-2-enamide?
The canonical SMILES for 3-(dimethylamino)-N-propylbut-2-enamide is CCCNC(=O)C=C(C)N(C)C.
What is the InChIKey of 3-(dimethylamino)-N-propylbut-2-enamide?
The InChIKey is KNGIQRUYFJIADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-5-6-10-9(12)7-8(2)11(3)4/h7H,5-6H2,1-4H3,(H,10,12).
What are the key properties of 3-(dimethylamino)-N-propylbut-2-enamide?
3-(dimethylamino)-N-propylbut-2-enamide has a molecular weight of 170.26 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N-propylbut-2-enamide is sourced from PubChem (CID 54003493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).