N'-[6-[[(3-aminocyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]ethanimidamide

C13H24N4O — CID 90867869

IUPACN'-[6-[[(3-aminocyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]ethanimidamide
SMILESC/C(N)=N\C1CC=C(CNCC2CC(N)C2)OC1
InChIInChI=1S/C13H24N4O/c1-9(14)17-12-2-3-13(18-8-12)7-16-6-10-4-11(15)5-10/h3,10-12,16H,2,4-8,15H2,1H3,(H2,14,17)
InChIKeyFOHZBXSGMUSLFR-UHFFFAOYSA-N
MW252.36 g/mol
LogP0.36
Rot. Bonds5

About N'-[6-[[(3-aminocyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]ethanimidamide

N'-[6-[[(3-aminocyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]ethanimidamide (PubChem CID 90867869) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is N'-[6-[[(3-aminocyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]ethanimidamide.

Molecular Properties

Compound NameN'-[6-[[(3-aminocyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]ethanimidamide
PubChem CID90867869
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC NameN'-[6-[[(3-aminocyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]ethanimidamide
SMILESC/C(N)=N\C1CC=C(CNCC2CC(N)C2)OC1
InChIInChI=1S/C13H24N4O/c1-9(14)17-12-2-3-13(18-8-12)7-16-6-10-4-11(15)5-10/h3,10-12,16H,2,4-8,15H2,1H3,(H2,14,17)
InChIKeyFOHZBXSGMUSLFR-UHFFFAOYSA-N
XLogP0.36
TPSA85.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'-[6-[[(3-aminocyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]ethanimidamide?
The IUPAC name of N'-[6-[[(3-aminocyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]ethanimidamide (CID 90867869) is N'-[6-[[(3-aminocyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]ethanimidamide.
What is the SMILES notation for N'-[6-[[(3-aminocyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]ethanimidamide?
The canonical SMILES for N'-[6-[[(3-aminocyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]ethanimidamide is C/C(N)=N\C1CC=C(CNCC2CC(N)C2)OC1.
What is the InChIKey of N'-[6-[[(3-aminocyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]ethanimidamide?
The InChIKey is FOHZBXSGMUSLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O/c1-9(14)17-12-2-3-13(18-8-12)7-16-6-10-4-11(15)5-10/h3,10-12,16H,2,4-8,15H2,1H3,(H2,14,17).
What are the key properties of N'-[6-[[(3-aminocyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]ethanimidamide?
N'-[6-[[(3-aminocyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]ethanimidamide has a molecular weight of 252.36 g/mol, XLogP of 0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[[(3-aminocyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-3-yl]ethanimidamide is sourced from PubChem (CID 90867869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).