6-(2-methyl-1,4-oxazepan-4-yl)pyridine-3-carboximidamide

C12H18N4O — CID 62972140

IUPAC6-(2-methyl-1,4-oxazepan-4-yl)pyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCCOC(C)C2)nc1
InChIInChI=1S/C12H18N4O/c1-9-8-16(5-2-6-17-9)11-4-3-10(7-15-11)12(13)14/h3-4,7,9H,2,5-6,8H2,1H3,(H3,13,14)
InChIKeyCGBNTQFGCPOEIA-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.98
Rot. Bonds2

About 6-(2-methyl-1,4-oxazepan-4-yl)pyridine-3-carboximidamide

6-(2-methyl-1,4-oxazepan-4-yl)pyridine-3-carboximidamide (PubChem CID 62972140) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 6-(2-methyl-1,4-oxazepan-4-yl)pyridine-3-carboximidamide.

Molecular Properties

Compound Name6-(2-methyl-1,4-oxazepan-4-yl)pyridine-3-carboximidamide
PubChem CID62972140
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name6-(2-methyl-1,4-oxazepan-4-yl)pyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCCOC(C)C2)nc1
InChIInChI=1S/C12H18N4O/c1-9-8-16(5-2-6-17-9)11-4-3-10(7-15-11)12(13)14/h3-4,7,9H,2,5-6,8H2,1H3,(H3,13,14)
InChIKeyCGBNTQFGCPOEIA-UHFFFAOYSA-N
XLogP0.98
TPSA75.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.98
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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Related Compounds

6-(1,4-oxazepan-4-yl)pyridine-3-carboximidamide
CID 62973406
6-[(2R,5R)-2,5-dimethylmorpholin-4-yl]pyridine-3-carboximidamide
CID 51704360
6-(4-methylpiperidin-1-yl)pyridine-3-carboximidamide
CID 24689535
N'-hydroxy-6-(2-methylmorpholin-4-yl)pyridine-3-carboximidamide
CID 24693054
6-(3-methoxy-4-methylpiperidin-1-yl)pyridine-3-carboximidamide
CID 102958446
6-(3-morpholin-4-ylpyrrolidin-1-yl)pyridine-3-carboximidamide
CID 63170283
6-(4,4-dimethylpiperidin-1-yl)pyridine-3-carboximidamide
CID 62937761
2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzenecarboximidamide
CID 62972678
6-(4,4-diethylpiperidin-1-yl)pyridine-3-carboximidamide
CID 63160900
6-(8-azaspiro[4.5]decan-8-yl)pyridine-3-carboximidamide
CID 55166419
6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pyridine-3-carboximidamide
CID 102883784
2-methyl-1-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 110915666

Frequently Asked Questions

What is the IUPAC name of 6-(2-methyl-1,4-oxazepan-4-yl)pyridine-3-carboximidamide?
The IUPAC name of 6-(2-methyl-1,4-oxazepan-4-yl)pyridine-3-carboximidamide (CID 62972140) is 6-(2-methyl-1,4-oxazepan-4-yl)pyridine-3-carboximidamide.
What is the SMILES notation for 6-(2-methyl-1,4-oxazepan-4-yl)pyridine-3-carboximidamide?
The canonical SMILES for 6-(2-methyl-1,4-oxazepan-4-yl)pyridine-3-carboximidamide is [H]/N=C(\N)c1ccc(N2CCCOC(C)C2)nc1.
What is the InChIKey of 6-(2-methyl-1,4-oxazepan-4-yl)pyridine-3-carboximidamide?
The InChIKey is CGBNTQFGCPOEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-9-8-16(5-2-6-17-9)11-4-3-10(7-15-11)12(13)14/h3-4,7,9H,2,5-6,8H2,1H3,(H3,13,14).
What are the key properties of 6-(2-methyl-1,4-oxazepan-4-yl)pyridine-3-carboximidamide?
6-(2-methyl-1,4-oxazepan-4-yl)pyridine-3-carboximidamide has a molecular weight of 234.30 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methyl-1,4-oxazepan-4-yl)pyridine-3-carboximidamide is sourced from PubChem (CID 62972140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).