N-[(1-methanidylazetidin-1-ium-3-yl)methyl]-N-methylacetamide

C8H16N2O — CID 21030049

IUPACN-[(1-methanidylazetidin-1-ium-3-yl)methyl]-N-methylacetamide
SMILES[CH2-][NH+]1CC(CN(C)C(C)=O)C1
InChIInChI=1S/C8H16N2O/c1-7(11)10(3)6-8-4-9(2)5-8/h8-9H,2,4-6H2,1,3H3
InChIKeyMSJLMNLNECQNRD-UHFFFAOYSA-N
MW156.23 g/mol
LogP-1.23
Rot. Bonds2

About N-[(1-methanidylazetidin-1-ium-3-yl)methyl]-N-methylacetamide

N-[(1-methanidylazetidin-1-ium-3-yl)methyl]-N-methylacetamide (PubChem CID 21030049) has the molecular formula C8H16N2O and a molecular weight of 156.23 g/mol. Its IUPAC name is N-[(1-methanidylazetidin-1-ium-3-yl)methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1-methanidylazetidin-1-ium-3-yl)methyl]-N-methylacetamide
PubChem CID21030049
Molecular FormulaC8H16N2O
Molecular Weight156.23 g/mol
Exact Mass156.13
IUPAC NameN-[(1-methanidylazetidin-1-ium-3-yl)methyl]-N-methylacetamide
SMILES[CH2-][NH+]1CC(CN(C)C(C)=O)C1
InChIInChI=1S/C8H16N2O/c1-7(11)10(3)6-8-4-9(2)5-8/h8-9H,2,4-6H2,1,3H3
InChIKeyMSJLMNLNECQNRD-UHFFFAOYSA-N
XLogP-1.23
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methanidylazetidin-1-ium-3-yl)methyl]-N-methylacetamide?
The IUPAC name of N-[(1-methanidylazetidin-1-ium-3-yl)methyl]-N-methylacetamide (CID 21030049) is N-[(1-methanidylazetidin-1-ium-3-yl)methyl]-N-methylacetamide.
What is the SMILES notation for N-[(1-methanidylazetidin-1-ium-3-yl)methyl]-N-methylacetamide?
The canonical SMILES for N-[(1-methanidylazetidin-1-ium-3-yl)methyl]-N-methylacetamide is [CH2-][NH+]1CC(CN(C)C(C)=O)C1.
What is the InChIKey of N-[(1-methanidylazetidin-1-ium-3-yl)methyl]-N-methylacetamide?
The InChIKey is MSJLMNLNECQNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O/c1-7(11)10(3)6-8-4-9(2)5-8/h8-9H,2,4-6H2,1,3H3.
What are the key properties of N-[(1-methanidylazetidin-1-ium-3-yl)methyl]-N-methylacetamide?
N-[(1-methanidylazetidin-1-ium-3-yl)methyl]-N-methylacetamide has a molecular weight of 156.23 g/mol, XLogP of -1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methanidylazetidin-1-ium-3-yl)methyl]-N-methylacetamide is sourced from PubChem (CID 21030049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).