2-(1,4-oxazepan-4-yl)pyridine-4-carboximidamide

C11H16N4O — CID 62973407

IUPAC2-(1,4-oxazepan-4-yl)pyridine-4-carboximidamide
SMILES[H]/N=C(\N)c1ccnc(N2CCCOCC2)c1
InChIInChI=1S/C11H16N4O/c12-11(13)9-2-3-14-10(8-9)15-4-1-6-16-7-5-15/h2-3,8H,1,4-7H2,(H3,12,13)
InChIKeyCGSVGBTXQWKKMP-UHFFFAOYSA-N
MW220.28 g/mol
LogP0.59
Rot. Bonds2

About 2-(1,4-oxazepan-4-yl)pyridine-4-carboximidamide

2-(1,4-oxazepan-4-yl)pyridine-4-carboximidamide (PubChem CID 62973407) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is 2-(1,4-oxazepan-4-yl)pyridine-4-carboximidamide.

Molecular Properties

Compound Name2-(1,4-oxazepan-4-yl)pyridine-4-carboximidamide
PubChem CID62973407
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC Name2-(1,4-oxazepan-4-yl)pyridine-4-carboximidamide
SMILES[H]/N=C(\N)c1ccnc(N2CCCOCC2)c1
InChIInChI=1S/C11H16N4O/c12-11(13)9-2-3-14-10(8-9)15-4-1-6-16-7-5-15/h2-3,8H,1,4-7H2,(H3,12,13)
InChIKeyCGSVGBTXQWKKMP-UHFFFAOYSA-N
XLogP0.59
TPSA75.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 50.59
H-Bond Donors ≤ 52
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 2-(1,4-oxazepan-4-yl)pyridine-4-carboximidamide?
The IUPAC name of 2-(1,4-oxazepan-4-yl)pyridine-4-carboximidamide (CID 62973407) is 2-(1,4-oxazepan-4-yl)pyridine-4-carboximidamide.
What is the SMILES notation for 2-(1,4-oxazepan-4-yl)pyridine-4-carboximidamide?
The canonical SMILES for 2-(1,4-oxazepan-4-yl)pyridine-4-carboximidamide is [H]/N=C(\N)c1ccnc(N2CCCOCC2)c1.
What is the InChIKey of 2-(1,4-oxazepan-4-yl)pyridine-4-carboximidamide?
The InChIKey is CGSVGBTXQWKKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c12-11(13)9-2-3-14-10(8-9)15-4-1-6-16-7-5-15/h2-3,8H,1,4-7H2,(H3,12,13).
What are the key properties of 2-(1,4-oxazepan-4-yl)pyridine-4-carboximidamide?
2-(1,4-oxazepan-4-yl)pyridine-4-carboximidamide has a molecular weight of 220.28 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-oxazepan-4-yl)pyridine-4-carboximidamide is sourced from PubChem (CID 62973407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).