2-chloro-N'-hydroxy-6-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide

C14H20ClN3O2 — CID 116634940

IUPAC2-chloro-N'-hydroxy-6-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide
SMILESN/C(=N/O)c1c(Cl)cccc1N1CCCCCC1CO
InChIInChI=1S/C14H20ClN3O2/c15-11-6-4-7-12(13(11)14(16)17-20)18-8-3-1-2-5-10(18)9-19/h4,6-7,10,19-20H,1-3,5,8-9H2,(H2,16,17)
InChIKeyAAPCBJYVNNPTIX-UHFFFAOYSA-N
MW297.79 g/mol
LogP2.18
Rot. Bonds3

About 2-chloro-N'-hydroxy-6-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide

2-chloro-N'-hydroxy-6-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide (PubChem CID 116634940) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-chloro-N'-hydroxy-6-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-N'-hydroxy-6-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide
PubChem CID116634940
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name2-chloro-N'-hydroxy-6-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide
SMILESN/C(=N/O)c1c(Cl)cccc1N1CCCCCC1CO
InChIInChI=1S/C14H20ClN3O2/c15-11-6-4-7-12(13(11)14(16)17-20)18-8-3-1-2-5-10(18)9-19/h4,6-7,10,19-20H,1-3,5,8-9H2,(H2,16,17)
InChIKeyAAPCBJYVNNPTIX-UHFFFAOYSA-N
XLogP2.18
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.18
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

2-chloro-N'-hydroxy-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide
CID 76945268
2-chloro-6-(2-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide
CID 104690008
2-chloro-6-[2-(hydroxymethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 62495647
2-chloro-N'-hydroxy-6-[4-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide
CID 76945282
2-bromo-6-(2-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide
CID 114883345
[1-(2,3-dichlorophenyl)pyrrolidin-2-yl]methanol
CID 117028440
2-chloro-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
CID 55079597
2-[2-(aminomethyl)pyrrolidin-1-yl]-6-chlorobenzamide
CID 113284612
2-bromo-6-[2-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide
CID 114883654
2-chloro-N'-hydroxy-6-(4-methylazepan-1-yl)benzenecarboximidamide
CID 77002018
N'-hydroxy-2-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide
CID 43199962
2-chloro-N'-hydroxy-6-(4-propylpiperidin-1-yl)benzenecarboximidamide
CID 76945092

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-hydroxy-6-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide?
The IUPAC name of 2-chloro-N'-hydroxy-6-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide (CID 116634940) is 2-chloro-N'-hydroxy-6-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide.
What is the SMILES notation for 2-chloro-N'-hydroxy-6-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide?
The canonical SMILES for 2-chloro-N'-hydroxy-6-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide is N/C(=N/O)c1c(Cl)cccc1N1CCCCCC1CO.
What is the InChIKey of 2-chloro-N'-hydroxy-6-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide?
The InChIKey is AAPCBJYVNNPTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c15-11-6-4-7-12(13(11)14(16)17-20)18-8-3-1-2-5-10(18)9-19/h4,6-7,10,19-20H,1-3,5,8-9H2,(H2,16,17).
What are the key properties of 2-chloro-N'-hydroxy-6-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide?
2-chloro-N'-hydroxy-6-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide has a molecular weight of 297.79 g/mol, XLogP of 2.18, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-hydroxy-6-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide is sourced from PubChem (CID 116634940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).