N'-hydroxy-4-[[2-(hydroxymethyl)azepan-1-yl]methyl]pyridine-2-carboximidamide

C14H22N4O2 — CID 136941768

IUPACN'-hydroxy-4-[[2-(hydroxymethyl)azepan-1-yl]methyl]pyridine-2-carboximidamide
SMILESN/C(=N/O)c1cc(CN2CCCCCC2CO)ccn1
InChIInChI=1S/C14H22N4O2/c15-14(17-20)13-8-11(5-6-16-13)9-18-7-3-1-2-4-12(18)10-19/h5-6,8,12,19-20H,1-4,7,9-10H2,(H2,15,17)
InChIKeyCLURJHQCQIHBRP-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.91
Rot. Bonds4

About N'-hydroxy-4-[[2-(hydroxymethyl)azepan-1-yl]methyl]pyridine-2-carboximidamide

N'-hydroxy-4-[[2-(hydroxymethyl)azepan-1-yl]methyl]pyridine-2-carboximidamide (PubChem CID 136941768) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is N'-hydroxy-4-[[2-(hydroxymethyl)azepan-1-yl]methyl]pyridine-2-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[[2-(hydroxymethyl)azepan-1-yl]methyl]pyridine-2-carboximidamide
PubChem CID136941768
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC NameN'-hydroxy-4-[[2-(hydroxymethyl)azepan-1-yl]methyl]pyridine-2-carboximidamide
SMILESN/C(=N/O)c1cc(CN2CCCCCC2CO)ccn1
InChIInChI=1S/C14H22N4O2/c15-14(17-20)13-8-11(5-6-16-13)9-18-7-3-1-2-4-12(18)10-19/h5-6,8,12,19-20H,1-4,7,9-10H2,(H2,15,17)
InChIKeyCLURJHQCQIHBRP-UHFFFAOYSA-N
XLogP0.91
TPSA94.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.91
H-Bond Donors ≤ 53
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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Related Compounds

N'-hydroxy-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarboximidamide
CID 116634961
N'-hydroxy-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 61406545
[1-(pyridin-4-ylmethyl)azepan-2-yl]methanol
CID 116637584
[1-[[2-(ethylamino)-4-pyridinyl]methyl]azepan-2-yl]methanol
CID 116637998
4-[(2,4-dimethylpiperazin-1-yl)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 136726415
3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide
CID 116634853
[(2S)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methanol
CID 42127568
N'-hydroxy-4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridine-2-carboximidamide
CID 136868244
N'-hydroxy-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 61406641
2-amino-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenol
CID 61406900
[1-[(3,5-dimethylphenyl)methyl]piperidin-2-yl]methanol
CID 60685146
2-[1-[(2-hydrazinyl-4-pyridinyl)methyl]piperidin-2-yl]ethanol
CID 62469935

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[[2-(hydroxymethyl)azepan-1-yl]methyl]pyridine-2-carboximidamide?
The IUPAC name of N'-hydroxy-4-[[2-(hydroxymethyl)azepan-1-yl]methyl]pyridine-2-carboximidamide (CID 136941768) is N'-hydroxy-4-[[2-(hydroxymethyl)azepan-1-yl]methyl]pyridine-2-carboximidamide.
What is the SMILES notation for N'-hydroxy-4-[[2-(hydroxymethyl)azepan-1-yl]methyl]pyridine-2-carboximidamide?
The canonical SMILES for N'-hydroxy-4-[[2-(hydroxymethyl)azepan-1-yl]methyl]pyridine-2-carboximidamide is N/C(=N/O)c1cc(CN2CCCCCC2CO)ccn1.
What is the InChIKey of N'-hydroxy-4-[[2-(hydroxymethyl)azepan-1-yl]methyl]pyridine-2-carboximidamide?
The InChIKey is CLURJHQCQIHBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c15-14(17-20)13-8-11(5-6-16-13)9-18-7-3-1-2-4-12(18)10-19/h5-6,8,12,19-20H,1-4,7,9-10H2,(H2,15,17).
What are the key properties of N'-hydroxy-4-[[2-(hydroxymethyl)azepan-1-yl]methyl]pyridine-2-carboximidamide?
N'-hydroxy-4-[[2-(hydroxymethyl)azepan-1-yl]methyl]pyridine-2-carboximidamide has a molecular weight of 278.36 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[[2-(hydroxymethyl)azepan-1-yl]methyl]pyridine-2-carboximidamide is sourced from PubChem (CID 136941768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).