3-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-N'-hydroxypyridine-2-carboximidamide

C14H24N4O2 — CID 136864271

IUPAC3-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-N'-hydroxypyridine-2-carboximidamide
SMILESCCC(CC)(CO)CNCc1cccnc1/C(N)=N/O
InChIInChI=1S/C14H24N4O2/c1-3-14(4-2,10-19)9-16-8-11-6-5-7-17-12(11)13(15)18-20/h5-7,16,19-20H,3-4,8-10H2,1-2H3,(H2,15,18)
InChIKeyLNLUVIKJTZCGLM-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.06
Rot. Bonds8

About 3-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-N'-hydroxypyridine-2-carboximidamide

3-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-N'-hydroxypyridine-2-carboximidamide (PubChem CID 136864271) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-N'-hydroxypyridine-2-carboximidamide.

Molecular Properties

Compound Name3-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-N'-hydroxypyridine-2-carboximidamide
PubChem CID136864271
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name3-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-N'-hydroxypyridine-2-carboximidamide
SMILESCCC(CC)(CO)CNCc1cccnc1/C(N)=N/O
InChIInChI=1S/C14H24N4O2/c1-3-14(4-2,10-19)9-16-8-11-6-5-7-17-12(11)13(15)18-20/h5-7,16,19-20H,3-4,8-10H2,1-2H3,(H2,15,18)
InChIKeyLNLUVIKJTZCGLM-UHFFFAOYSA-N
XLogP1.06
TPSA103.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 3-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-N'-hydroxypyridine-2-carboximidamide?
The IUPAC name of 3-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-N'-hydroxypyridine-2-carboximidamide (CID 136864271) is 3-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-N'-hydroxypyridine-2-carboximidamide.
What is the SMILES notation for 3-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-N'-hydroxypyridine-2-carboximidamide?
The canonical SMILES for 3-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-N'-hydroxypyridine-2-carboximidamide is CCC(CC)(CO)CNCc1cccnc1/C(N)=N/O.
What is the InChIKey of 3-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-N'-hydroxypyridine-2-carboximidamide?
The InChIKey is LNLUVIKJTZCGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-3-14(4-2,10-19)9-16-8-11-6-5-7-17-12(11)13(15)18-20/h5-7,16,19-20H,3-4,8-10H2,1-2H3,(H2,15,18).
What are the key properties of 3-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-N'-hydroxypyridine-2-carboximidamide?
3-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-N'-hydroxypyridine-2-carboximidamide has a molecular weight of 280.37 g/mol, XLogP of 1.06, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-N'-hydroxypyridine-2-carboximidamide is sourced from PubChem (CID 136864271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).