4-chloro-2-(4-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide

C15H22ClN3O — CID 77024630

IUPAC4-chloro-2-(4-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide
SMILESCCC1CCCN(c2cc(Cl)ccc2C(N)=NO)CC1
InChIInChI=1S/C15H22ClN3O/c1-2-11-4-3-8-19(9-7-11)14-10-12(16)5-6-13(14)15(17)18-20/h5-6,10-11,20H,2-4,7-9H2,1H3,(H2,17,18)
InChIKeyBXXOGFQDSYPUFI-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.45
Rot. Bonds3

About 4-chloro-2-(4-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide

4-chloro-2-(4-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide (PubChem CID 77024630) has the molecular formula C15H22ClN3O and a molecular weight of 295.81 g/mol. Its IUPAC name is 4-chloro-2-(4-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-2-(4-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide
PubChem CID77024630
Molecular FormulaC15H22ClN3O
Molecular Weight295.81 g/mol
Exact Mass295.15
IUPAC Name4-chloro-2-(4-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide
SMILESCCC1CCCN(c2cc(Cl)ccc2C(N)=NO)CC1
InChIInChI=1S/C15H22ClN3O/c1-2-11-4-3-8-19(9-7-11)14-10-12(16)5-6-13(14)15(17)18-20/h5-6,10-11,20H,2-4,7-9H2,1H3,(H2,17,18)
InChIKeyBXXOGFQDSYPUFI-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
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-(4-ethylazepan-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide
CID 77024659
5-chloro-2-(4-ethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 76944687
5-chloro-2-(3-ethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 55078907
4-chloro-N'-hydroxy-2-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide
CID 114678753
5-chloro-2-(4-ethylazepan-1-yl)benzaldehyde
CID 114844366
4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 79187962
4-chloro-N'-hydroxy-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide
CID 79166568
4-(4-ethylazepan-1-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide
CID 81286775
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-chloro-N'-hydroxybenzenecarboximidamide
CID 79916493
[4-chloro-2-(4-ethylpiperidin-1-yl)phenyl]methanol
CID 114845335
4-(4-ethylpiperidin-1-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 61421396
3-chloro-4-(3-ethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 76984457

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-chloro-2-(4-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide (CID 77024630) is 4-chloro-2-(4-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-chloro-2-(4-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-chloro-2-(4-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide is CCC1CCCN(c2cc(Cl)ccc2C(N)=NO)CC1.
What is the InChIKey of 4-chloro-2-(4-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide?
The InChIKey is BXXOGFQDSYPUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O/c1-2-11-4-3-8-19(9-7-11)14-10-12(16)5-6-13(14)15(17)18-20/h5-6,10-11,20H,2-4,7-9H2,1H3,(H2,17,18).
What are the key properties of 4-chloro-2-(4-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide?
4-chloro-2-(4-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide has a molecular weight of 295.81 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77024630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).