N-[(E)-2-[(3-aminopyrrolidin-1-yl)methyl]but-1-enyl]-N'-methylethanimidamide

C12H24N4 — CID 70877797

IUPACN-[(E)-2-[(3-aminopyrrolidin-1-yl)methyl]but-1-enyl]-N'-methylethanimidamide
SMILESCC/C(=C\N/C(C)=N/C)CN1CCC(N)C1
InChIInChI=1S/C12H24N4/c1-4-11(7-15-10(2)14-3)8-16-6-5-12(13)9-16/h7,12H,4-6,8-9,13H2,1-3H3,(H,14,15)/b11-7+
InChIKeyUVJVJUMKANDQPD-YRNVUSSQSA-N
MW224.35 g/mol
LogP0.95
Rot. Bonds4

About N-[(E)-2-[(3-aminopyrrolidin-1-yl)methyl]but-1-enyl]-N'-methylethanimidamide

N-[(E)-2-[(3-aminopyrrolidin-1-yl)methyl]but-1-enyl]-N'-methylethanimidamide (PubChem CID 70877797) has the molecular formula C12H24N4 and a molecular weight of 224.35 g/mol. Its IUPAC name is N-[(E)-2-[(3-aminopyrrolidin-1-yl)methyl]but-1-enyl]-N'-methylethanimidamide.

Molecular Properties

Compound NameN-[(E)-2-[(3-aminopyrrolidin-1-yl)methyl]but-1-enyl]-N'-methylethanimidamide
PubChem CID70877797
Molecular FormulaC12H24N4
Molecular Weight224.35 g/mol
Exact Mass224.20
IUPAC NameN-[(E)-2-[(3-aminopyrrolidin-1-yl)methyl]but-1-enyl]-N'-methylethanimidamide
SMILESCC/C(=C\N/C(C)=N/C)CN1CCC(N)C1
InChIInChI=1S/C12H24N4/c1-4-11(7-15-10(2)14-3)8-16-6-5-12(13)9-16/h7,12H,4-6,8-9,13H2,1-3H3,(H,14,15)/b11-7+
InChIKeyUVJVJUMKANDQPD-YRNVUSSQSA-N
XLogP0.95
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-[(3-aminopyrrolidin-1-yl)methyl]but-1-enyl]-N'-methylethanimidamide?
The IUPAC name of N-[(E)-2-[(3-aminopyrrolidin-1-yl)methyl]but-1-enyl]-N'-methylethanimidamide (CID 70877797) is N-[(E)-2-[(3-aminopyrrolidin-1-yl)methyl]but-1-enyl]-N'-methylethanimidamide.
What is the SMILES notation for N-[(E)-2-[(3-aminopyrrolidin-1-yl)methyl]but-1-enyl]-N'-methylethanimidamide?
The canonical SMILES for N-[(E)-2-[(3-aminopyrrolidin-1-yl)methyl]but-1-enyl]-N'-methylethanimidamide is CC/C(=C\N/C(C)=N/C)CN1CCC(N)C1.
What is the InChIKey of N-[(E)-2-[(3-aminopyrrolidin-1-yl)methyl]but-1-enyl]-N'-methylethanimidamide?
The InChIKey is UVJVJUMKANDQPD-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H24N4/c1-4-11(7-15-10(2)14-3)8-16-6-5-12(13)9-16/h7,12H,4-6,8-9,13H2,1-3H3,(H,14,15)/b11-7+.
What are the key properties of N-[(E)-2-[(3-aminopyrrolidin-1-yl)methyl]but-1-enyl]-N'-methylethanimidamide?
N-[(E)-2-[(3-aminopyrrolidin-1-yl)methyl]but-1-enyl]-N'-methylethanimidamide has a molecular weight of 224.35 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-[(3-aminopyrrolidin-1-yl)methyl]but-1-enyl]-N'-methylethanimidamide is sourced from PubChem (CID 70877797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).