4-(azocan-1-ylmethyl)-3-chloro-N'-hydroxybenzenecarboximidamide

C15H22ClN3O — CID 102666797

IUPAC4-(azocan-1-ylmethyl)-3-chloro-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(CN2CCCCCCC2)c(Cl)c1
InChIInChI=1S/C15H22ClN3O/c16-14-10-12(15(17)18-20)6-7-13(14)11-19-8-4-2-1-3-5-9-19/h6-7,10,20H,1-5,8-9,11H2,(H2,17,18)
InChIKeyCYEYSEXFMBDLOK-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.20
Rot. Bonds3

About 4-(azocan-1-ylmethyl)-3-chloro-N'-hydroxybenzenecarboximidamide

4-(azocan-1-ylmethyl)-3-chloro-N'-hydroxybenzenecarboximidamide (PubChem CID 102666797) has the molecular formula C15H22ClN3O and a molecular weight of 295.81 g/mol. Its IUPAC name is 4-(azocan-1-ylmethyl)-3-chloro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-(azocan-1-ylmethyl)-3-chloro-N'-hydroxybenzenecarboximidamide
PubChem CID102666797
Molecular FormulaC15H22ClN3O
Molecular Weight295.81 g/mol
Exact Mass295.15
IUPAC Name4-(azocan-1-ylmethyl)-3-chloro-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(CN2CCCCCCC2)c(Cl)c1
InChIInChI=1S/C15H22ClN3O/c16-14-10-12(15(17)18-20)6-7-13(14)11-19-8-4-2-1-3-5-9-19/h6-7,10,20H,1-5,8-9,11H2,(H2,17,18)
InChIKeyCYEYSEXFMBDLOK-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
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

3-chloro-N'-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 102666772
3-chloro-N'-hydroxy-4-[(4-methylazepan-1-yl)methyl]benzenecarboximidamide
CID 102666939
3-fluoro-N'-hydroxy-4-(piperidin-1-ylmethyl)benzenecarboximidamide
CID 24694417
4-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide
CID 24701931
3-chloro-4-[(2,6-dimethylmorpholin-4-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 102666774
3-chloro-N'-hydroxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 102667525
3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
CID 102666931
3-chloro-4-[(2,2-dimethylmorpholin-4-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 102666835
3-chloro-N'-hydroxy-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide
CID 102667377
3-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide
CID 24695733
2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 117422866
4-(azepan-1-ylmethyl)-3-chloroaniline
CID 28721850

Frequently Asked Questions

What is the IUPAC name of 4-(azocan-1-ylmethyl)-3-chloro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-(azocan-1-ylmethyl)-3-chloro-N'-hydroxybenzenecarboximidamide (CID 102666797) is 4-(azocan-1-ylmethyl)-3-chloro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-(azocan-1-ylmethyl)-3-chloro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-(azocan-1-ylmethyl)-3-chloro-N'-hydroxybenzenecarboximidamide is N/C(=N/O)c1ccc(CN2CCCCCCC2)c(Cl)c1.
What is the InChIKey of 4-(azocan-1-ylmethyl)-3-chloro-N'-hydroxybenzenecarboximidamide?
The InChIKey is CYEYSEXFMBDLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O/c16-14-10-12(15(17)18-20)6-7-13(14)11-19-8-4-2-1-3-5-9-19/h6-7,10,20H,1-5,8-9,11H2,(H2,17,18).
What are the key properties of 4-(azocan-1-ylmethyl)-3-chloro-N'-hydroxybenzenecarboximidamide?
4-(azocan-1-ylmethyl)-3-chloro-N'-hydroxybenzenecarboximidamide has a molecular weight of 295.81 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azocan-1-ylmethyl)-3-chloro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 102666797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).