N'-[1-[(1-formylpyrrolidin-3-yl)amino]ethyl]methanimidamide

C8H16N4O — CID 54110074

IUPACN'-[1-[(1-formylpyrrolidin-3-yl)amino]ethyl]methanimidamide
SMILESCC(N=CN)NC1CCN(C=O)C1
InChIInChI=1S/C8H16N4O/c1-7(10-5-9)11-8-2-3-12(4-8)6-13/h5-8,11H,2-4H2,1H3,(H2,9,10)
InChIKeyNGLSVIFVPQLTHS-UHFFFAOYSA-N
MW184.24 g/mol
LogP-0.86
Rot. Bonds4

About N'-[1-[(1-formylpyrrolidin-3-yl)amino]ethyl]methanimidamide

N'-[1-[(1-formylpyrrolidin-3-yl)amino]ethyl]methanimidamide (PubChem CID 54110074) has the molecular formula C8H16N4O and a molecular weight of 184.24 g/mol. Its IUPAC name is N'-[1-[(1-formylpyrrolidin-3-yl)amino]ethyl]methanimidamide.

Molecular Properties

Compound NameN'-[1-[(1-formylpyrrolidin-3-yl)amino]ethyl]methanimidamide
PubChem CID54110074
Molecular FormulaC8H16N4O
Molecular Weight184.24 g/mol
Exact Mass184.13
IUPAC NameN'-[1-[(1-formylpyrrolidin-3-yl)amino]ethyl]methanimidamide
SMILESCC(N=CN)NC1CCN(C=O)C1
InChIInChI=1S/C8H16N4O/c1-7(10-5-9)11-8-2-3-12(4-8)6-13/h5-8,11H,2-4H2,1H3,(H2,9,10)
InChIKeyNGLSVIFVPQLTHS-UHFFFAOYSA-N
XLogP-0.86
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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'-[1-[(1-formylpyrrolidin-3-yl)amino]ethyl]methanimidamide?
The IUPAC name of N'-[1-[(1-formylpyrrolidin-3-yl)amino]ethyl]methanimidamide (CID 54110074) is N'-[1-[(1-formylpyrrolidin-3-yl)amino]ethyl]methanimidamide.
What is the SMILES notation for N'-[1-[(1-formylpyrrolidin-3-yl)amino]ethyl]methanimidamide?
The canonical SMILES for N'-[1-[(1-formylpyrrolidin-3-yl)amino]ethyl]methanimidamide is CC(N=CN)NC1CCN(C=O)C1.
What is the InChIKey of N'-[1-[(1-formylpyrrolidin-3-yl)amino]ethyl]methanimidamide?
The InChIKey is NGLSVIFVPQLTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O/c1-7(10-5-9)11-8-2-3-12(4-8)6-13/h5-8,11H,2-4H2,1H3,(H2,9,10).
What are the key properties of N'-[1-[(1-formylpyrrolidin-3-yl)amino]ethyl]methanimidamide?
N'-[1-[(1-formylpyrrolidin-3-yl)amino]ethyl]methanimidamide has a molecular weight of 184.24 g/mol, XLogP of -0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[(1-formylpyrrolidin-3-yl)amino]ethyl]methanimidamide is sourced from PubChem (CID 54110074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).