2-(4,4-dimethylazepan-1-yl)-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide

C16H26N4O — CID 77064472

IUPAC2-(4,4-dimethylazepan-1-yl)-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide
SMILESCc1cc(C)c(C(N)=NO)c(N2CCCC(C)(C)CC2)n1
InChIInChI=1S/C16H26N4O/c1-11-10-12(2)18-15(13(11)14(17)19-21)20-8-5-6-16(3,4)7-9-20/h10,21H,5-9H2,1-4H3,(H2,17,19)
InChIKeyDKAIVIFAAAQWIL-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.81
Rot. Bonds2

About 2-(4,4-dimethylazepan-1-yl)-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide

2-(4,4-dimethylazepan-1-yl)-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide (PubChem CID 77064472) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-(4,4-dimethylazepan-1-yl)-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide.

Molecular Properties

Compound Name2-(4,4-dimethylazepan-1-yl)-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide
PubChem CID77064472
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name2-(4,4-dimethylazepan-1-yl)-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide
SMILESCc1cc(C)c(C(N)=NO)c(N2CCCC(C)(C)CC2)n1
InChIInChI=1S/C16H26N4O/c1-11-10-12(2)18-15(13(11)14(17)19-21)20-8-5-6-16(3,4)7-9-20/h10,21H,5-9H2,1-4H3,(H2,17,19)
InChIKeyDKAIVIFAAAQWIL-UHFFFAOYSA-N
XLogP2.81
TPSA74.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.81
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylazepan-1-yl)-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide?
The IUPAC name of 2-(4,4-dimethylazepan-1-yl)-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide (CID 77064472) is 2-(4,4-dimethylazepan-1-yl)-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide.
What is the SMILES notation for 2-(4,4-dimethylazepan-1-yl)-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide?
The canonical SMILES for 2-(4,4-dimethylazepan-1-yl)-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide is Cc1cc(C)c(C(N)=NO)c(N2CCCC(C)(C)CC2)n1.
What is the InChIKey of 2-(4,4-dimethylazepan-1-yl)-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide?
The InChIKey is DKAIVIFAAAQWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-11-10-12(2)18-15(13(11)14(17)19-21)20-8-5-6-16(3,4)7-9-20/h10,21H,5-9H2,1-4H3,(H2,17,19).
What are the key properties of 2-(4,4-dimethylazepan-1-yl)-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide?
2-(4,4-dimethylazepan-1-yl)-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide has a molecular weight of 290.41 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylazepan-1-yl)-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide is sourced from PubChem (CID 77064472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).