1-(3,4-dimethylpyrrolidin-1-yl)-2-(prop-2-enylamino)ethanone

C11H20N2O — CID 79278992

IUPAC1-(3,4-dimethylpyrrolidin-1-yl)-2-(prop-2-enylamino)ethanone
SMILESC=CCNCC(=O)N1CC(C)C(C)C1
InChIInChI=1S/C11H20N2O/c1-4-5-12-6-11(14)13-7-9(2)10(3)8-13/h4,9-10,12H,1,5-8H2,2-3H3
InChIKeyNBDOMXHVVUDOBW-UHFFFAOYSA-N
MW196.29 g/mol
LogP0.88
Rot. Bonds4

About 1-(3,4-dimethylpyrrolidin-1-yl)-2-(prop-2-enylamino)ethanone

1-(3,4-dimethylpyrrolidin-1-yl)-2-(prop-2-enylamino)ethanone (PubChem CID 79278992) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-(3,4-dimethylpyrrolidin-1-yl)-2-(prop-2-enylamino)ethanone.

Molecular Properties

Compound Name1-(3,4-dimethylpyrrolidin-1-yl)-2-(prop-2-enylamino)ethanone
PubChem CID79278992
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name1-(3,4-dimethylpyrrolidin-1-yl)-2-(prop-2-enylamino)ethanone
SMILESC=CCNCC(=O)N1CC(C)C(C)C1
InChIInChI=1S/C11H20N2O/c1-4-5-12-6-11(14)13-7-9(2)10(3)8-13/h4,9-10,12H,1,5-8H2,2-3H3
InChIKeyNBDOMXHVVUDOBW-UHFFFAOYSA-N
XLogP0.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylpyrrolidin-1-yl)-2-(prop-2-enylamino)ethanone?
The IUPAC name of 1-(3,4-dimethylpyrrolidin-1-yl)-2-(prop-2-enylamino)ethanone (CID 79278992) is 1-(3,4-dimethylpyrrolidin-1-yl)-2-(prop-2-enylamino)ethanone.
What is the SMILES notation for 1-(3,4-dimethylpyrrolidin-1-yl)-2-(prop-2-enylamino)ethanone?
The canonical SMILES for 1-(3,4-dimethylpyrrolidin-1-yl)-2-(prop-2-enylamino)ethanone is C=CCNCC(=O)N1CC(C)C(C)C1.
What is the InChIKey of 1-(3,4-dimethylpyrrolidin-1-yl)-2-(prop-2-enylamino)ethanone?
The InChIKey is NBDOMXHVVUDOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-4-5-12-6-11(14)13-7-9(2)10(3)8-13/h4,9-10,12H,1,5-8H2,2-3H3.
What are the key properties of 1-(3,4-dimethylpyrrolidin-1-yl)-2-(prop-2-enylamino)ethanone?
1-(3,4-dimethylpyrrolidin-1-yl)-2-(prop-2-enylamino)ethanone has a molecular weight of 196.29 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylpyrrolidin-1-yl)-2-(prop-2-enylamino)ethanone is sourced from PubChem (CID 79278992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).