N'-hydroxy-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarboximidamide

C15H23N3O2 — CID 116634961

IUPACN'-hydroxy-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarboximidamide
SMILESN/C(=N/O)c1cccc(CN2CCCCCC2CO)c1
InChIInChI=1S/C15H23N3O2/c16-15(17-20)13-6-4-5-12(9-13)10-18-8-3-1-2-7-14(18)11-19/h4-6,9,14,19-20H,1-3,7-8,10-11H2,(H2,16,17)
InChIKeyOWNNMMXJFBPKKQ-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.52
Rot. Bonds4

About N'-hydroxy-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarboximidamide

N'-hydroxy-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarboximidamide (PubChem CID 116634961) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is N'-hydroxy-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarboximidamide
PubChem CID116634961
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC NameN'-hydroxy-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarboximidamide
SMILESN/C(=N/O)c1cccc(CN2CCCCCC2CO)c1
InChIInChI=1S/C15H23N3O2/c16-15(17-20)13-6-4-5-12(9-13)10-18-8-3-1-2-7-14(18)11-19/h4-6,9,14,19-20H,1-3,7-8,10-11H2,(H2,16,17)
InChIKeyOWNNMMXJFBPKKQ-UHFFFAOYSA-N
XLogP1.52
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.52
H-Bond Donors ≤ 53
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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Related Compounds

3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide
CID 116634853
N'-hydroxy-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 61406545
3-[(2-cyclopentylpyrrolidin-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 76928056
3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzohydrazide
CID 55214436
3-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide
CID 24695733
N'-hydroxy-4-[[2-(hydroxymethyl)azepan-1-yl]methyl]pyridine-2-carboximidamide
CID 136941768
3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-N,N-dimethylbenzamide
CID 110901980
[1-[(3-aminophenyl)methyl]pyrrolidin-2-yl]methanol
CID 61407137
3-[(2,4-dimethylpiperidin-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 76939940
[(2R)-1-[(3-aminophenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride
CID 70142040
N'-hydroxy-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 61406641
methyl 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62734235

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarboximidamide (CID 116634961) is N'-hydroxy-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarboximidamide is N/C(=N/O)c1cccc(CN2CCCCCC2CO)c1.
What is the InChIKey of N'-hydroxy-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarboximidamide?
The InChIKey is OWNNMMXJFBPKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c16-15(17-20)13-6-4-5-12(9-13)10-18-8-3-1-2-7-14(18)11-19/h4-6,9,14,19-20H,1-3,7-8,10-11H2,(H2,16,17).
What are the key properties of N'-hydroxy-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarboximidamide?
N'-hydroxy-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarboximidamide has a molecular weight of 277.37 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 116634961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).