(Z)-4-amino-2-methylimino-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one;ethane

C12H23N3O — CID 177054105

IUPAC(Z)-4-amino-2-methylimino-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one;ethane
SMILESC/N=C(/C=C\N)C(=O)N1CCC(C)C1.CC
InChIInChI=1S/C10H17N3O.C2H6/c1-8-4-6-13(7-8)10(14)9(12-2)3-5-11;1-2/h3,5,8H,4,6-7,11H2,1-2H3;1-2H3/b5-3-,12-9-;
InChIKeyYBRLISZZEBARAU-WWVKTBIRSA-N
MW225.34 g/mol
LogP1.42
Rot. Bonds2

About (Z)-4-amino-2-methylimino-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one;ethane

(Z)-4-amino-2-methylimino-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one;ethane (PubChem CID 177054105) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is (Z)-4-amino-2-methylimino-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one;ethane.

Molecular Properties

Compound Name(Z)-4-amino-2-methylimino-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one;ethane
PubChem CID177054105
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name(Z)-4-amino-2-methylimino-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one;ethane
SMILESC/N=C(/C=C\N)C(=O)N1CCC(C)C1.CC
InChIInChI=1S/C10H17N3O.C2H6/c1-8-4-6-13(7-8)10(14)9(12-2)3-5-11;1-2/h3,5,8H,4,6-7,11H2,1-2H3;1-2H3/b5-3-,12-9-;
InChIKeyYBRLISZZEBARAU-WWVKTBIRSA-N
XLogP1.42
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-2-methylimino-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one;ethane?
The IUPAC name of (Z)-4-amino-2-methylimino-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one;ethane (CID 177054105) is (Z)-4-amino-2-methylimino-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one;ethane.
What is the SMILES notation for (Z)-4-amino-2-methylimino-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one;ethane?
The canonical SMILES for (Z)-4-amino-2-methylimino-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one;ethane is C/N=C(/C=C\N)C(=O)N1CCC(C)C1.CC.
What is the InChIKey of (Z)-4-amino-2-methylimino-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one;ethane?
The InChIKey is YBRLISZZEBARAU-WWVKTBIRSA-N. The full InChI is InChI=1S/C10H17N3O.C2H6/c1-8-4-6-13(7-8)10(14)9(12-2)3-5-11;1-2/h3,5,8H,4,6-7,11H2,1-2H3;1-2H3/b5-3-,12-9-;.
What are the key properties of (Z)-4-amino-2-methylimino-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one;ethane?
(Z)-4-amino-2-methylimino-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one;ethane has a molecular weight of 225.34 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-2-methylimino-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one;ethane is sourced from PubChem (CID 177054105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).