N'-[(1-propanoylpyrrolidin-3-yl)methyl]methanimidamide

C9H17N3O — CID 54516837

IUPACN'-[(1-propanoylpyrrolidin-3-yl)methyl]methanimidamide
SMILESCCC(=O)N1CCC(C/N=C/N)C1
InChIInChI=1S/C9H17N3O/c1-2-9(13)12-4-3-8(6-12)5-11-7-10/h7-8H,2-6H2,1H3,(H2,10,11)
InChIKeyYMZOGFOYJFQSHX-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.23
Rot. Bonds3

About N'-[(1-propanoylpyrrolidin-3-yl)methyl]methanimidamide

N'-[(1-propanoylpyrrolidin-3-yl)methyl]methanimidamide (PubChem CID 54516837) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is N'-[(1-propanoylpyrrolidin-3-yl)methyl]methanimidamide.

Molecular Properties

Compound NameN'-[(1-propanoylpyrrolidin-3-yl)methyl]methanimidamide
PubChem CID54516837
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC NameN'-[(1-propanoylpyrrolidin-3-yl)methyl]methanimidamide
SMILESCCC(=O)N1CCC(C/N=C/N)C1
InChIInChI=1S/C9H17N3O/c1-2-9(13)12-4-3-8(6-12)5-11-7-10/h7-8H,2-6H2,1H3,(H2,10,11)
InChIKeyYMZOGFOYJFQSHX-UHFFFAOYSA-N
XLogP0.23
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'-[(1-propanoylpyrrolidin-3-yl)methyl]methanimidamide?
The IUPAC name of N'-[(1-propanoylpyrrolidin-3-yl)methyl]methanimidamide (CID 54516837) is N'-[(1-propanoylpyrrolidin-3-yl)methyl]methanimidamide.
What is the SMILES notation for N'-[(1-propanoylpyrrolidin-3-yl)methyl]methanimidamide?
The canonical SMILES for N'-[(1-propanoylpyrrolidin-3-yl)methyl]methanimidamide is CCC(=O)N1CCC(C/N=C/N)C1.
What is the InChIKey of N'-[(1-propanoylpyrrolidin-3-yl)methyl]methanimidamide?
The InChIKey is YMZOGFOYJFQSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-2-9(13)12-4-3-8(6-12)5-11-7-10/h7-8H,2-6H2,1H3,(H2,10,11).
What are the key properties of N'-[(1-propanoylpyrrolidin-3-yl)methyl]methanimidamide?
N'-[(1-propanoylpyrrolidin-3-yl)methyl]methanimidamide has a molecular weight of 183.25 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1-propanoylpyrrolidin-3-yl)methyl]methanimidamide is sourced from PubChem (CID 54516837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).