2-chloro-6-(2-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide

C15H22ClN3O — CID 104690008

IUPAC2-chloro-6-(2-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide
SMILESCCC1CCCCCN1c1cccc(Cl)c1/C(N)=N/O
InChIInChI=1S/C15H22ClN3O/c1-2-11-7-4-3-5-10-19(11)13-9-6-8-12(16)14(13)15(17)18-20/h6,8-9,11,20H,2-5,7,10H2,1H3,(H2,17,18)
InChIKeyQTEGOHVZFRTQID-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.59
Rot. Bonds3

About 2-chloro-6-(2-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide

2-chloro-6-(2-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide (PubChem CID 104690008) has the molecular formula C15H22ClN3O and a molecular weight of 295.81 g/mol. Its IUPAC name is 2-chloro-6-(2-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-6-(2-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide
PubChem CID104690008
Molecular FormulaC15H22ClN3O
Molecular Weight295.81 g/mol
Exact Mass295.15
IUPAC Name2-chloro-6-(2-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide
SMILESCCC1CCCCCN1c1cccc(Cl)c1/C(N)=N/O
InChIInChI=1S/C15H22ClN3O/c1-2-11-7-4-3-5-10-19(11)13-9-6-8-12(16)14(13)15(17)18-20/h6,8-9,11,20H,2-5,7,10H2,1H3,(H2,17,18)
InChIKeyQTEGOHVZFRTQID-UHFFFAOYSA-N
XLogP3.59
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide
CID 116634940
2-bromo-6-(2-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide
CID 114883345
2-chloro-N'-hydroxy-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide
CID 76945268
2-chloro-6-(2-ethylpyrrolidin-1-yl)benzoic acid
CID 54882707
2-chloro-N'-hydroxy-6-(4-propylpiperidin-1-yl)benzenecarboximidamide
CID 76945092
[2-(2-ethylazepan-1-yl)phenyl]methanamine
CID 104688934
2-chloro-6-(4-ethylpiperazin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 76945319
2-chloro-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
CID 55079597
2-chloro-N'-hydroxy-6-(4-methylazepan-1-yl)benzenecarboximidamide
CID 77002018
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-[2-(aminomethyl)pyrrolidin-1-yl]-6-chlorobenzamide
CID 113284612

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-chloro-6-(2-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide (CID 104690008) is 2-chloro-6-(2-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-chloro-6-(2-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-chloro-6-(2-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide is CCC1CCCCCN1c1cccc(Cl)c1/C(N)=N/O.
What is the InChIKey of 2-chloro-6-(2-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide?
The InChIKey is QTEGOHVZFRTQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O/c1-2-11-7-4-3-5-10-19(11)13-9-6-8-12(16)14(13)15(17)18-20/h6,8-9,11,20H,2-5,7,10H2,1H3,(H2,17,18).
What are the key properties of 2-chloro-6-(2-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide?
2-chloro-6-(2-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide has a molecular weight of 295.81 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 104690008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).