2-chloro-N'-hydroxy-6-(4-methylazepan-1-yl)benzenecarboximidamide

C14H20ClN3O — CID 77002018

IUPAC2-chloro-N'-hydroxy-6-(4-methylazepan-1-yl)benzenecarboximidamide
SMILESCC1CCCN(c2cccc(Cl)c2C(N)=NO)CC1
InChIInChI=1S/C14H20ClN3O/c1-10-4-3-8-18(9-7-10)12-6-2-5-11(15)13(12)14(16)17-19/h2,5-6,10,19H,3-4,7-9H2,1H3,(H2,16,17)
InChIKeyKYWLYIOOPGEIOP-UHFFFAOYSA-N
MW281.79 g/mol
LogP3.06
Rot. Bonds2

About 2-chloro-N'-hydroxy-6-(4-methylazepan-1-yl)benzenecarboximidamide

2-chloro-N'-hydroxy-6-(4-methylazepan-1-yl)benzenecarboximidamide (PubChem CID 77002018) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is 2-chloro-N'-hydroxy-6-(4-methylazepan-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-N'-hydroxy-6-(4-methylazepan-1-yl)benzenecarboximidamide
PubChem CID77002018
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name2-chloro-N'-hydroxy-6-(4-methylazepan-1-yl)benzenecarboximidamide
SMILESCC1CCCN(c2cccc(Cl)c2C(N)=NO)CC1
InChIInChI=1S/C14H20ClN3O/c1-10-4-3-8-18(9-7-10)12-6-2-5-11(15)13(12)14(16)17-19/h2,5-6,10,19H,3-4,7-9H2,1H3,(H2,16,17)
InChIKeyKYWLYIOOPGEIOP-UHFFFAOYSA-N
XLogP3.06
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 53.06
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-[4-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide
CID 76945282
2-chloro-N'-hydroxy-6-(4-propylpiperidin-1-yl)benzenecarboximidamide
CID 76945092
2-chloro-N'-hydroxy-6-(4-methylpiperazin-1-yl)benzenecarboximidamide
CID 76945351
2-chloro-N'-hydroxy-6-thiomorpholin-4-ylbenzenecarboximidamide
CID 76945411
2-chloro-6-(4-ethylpiperazin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 76945319
2-[2-chloro-6-(4-methylazepan-1-yl)phenyl]ethanamine
CID 63783611
2-chloro-6-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide
CID 76945118
2-chloro-6-(2-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide
CID 104690008
2-bromo-N'-hydroxy-6-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
CID 114883288
N'-hydroxy-4-(4-methylazepan-1-yl)benzenecarboximidamide
CID 77001998
5-fluoro-N'-hydroxy-2-(4-methylazepan-1-yl)benzenecarboximidamide
CID 77004346
2-chloro-N'-hydroxy-6-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide
CID 77000772

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-hydroxy-6-(4-methylazepan-1-yl)benzenecarboximidamide?
The IUPAC name of 2-chloro-N'-hydroxy-6-(4-methylazepan-1-yl)benzenecarboximidamide (CID 77002018) is 2-chloro-N'-hydroxy-6-(4-methylazepan-1-yl)benzenecarboximidamide.
What is the SMILES notation for 2-chloro-N'-hydroxy-6-(4-methylazepan-1-yl)benzenecarboximidamide?
The canonical SMILES for 2-chloro-N'-hydroxy-6-(4-methylazepan-1-yl)benzenecarboximidamide is CC1CCCN(c2cccc(Cl)c2C(N)=NO)CC1.
What is the InChIKey of 2-chloro-N'-hydroxy-6-(4-methylazepan-1-yl)benzenecarboximidamide?
The InChIKey is KYWLYIOOPGEIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O/c1-10-4-3-8-18(9-7-10)12-6-2-5-11(15)13(12)14(16)17-19/h2,5-6,10,19H,3-4,7-9H2,1H3,(H2,16,17).
What are the key properties of 2-chloro-N'-hydroxy-6-(4-methylazepan-1-yl)benzenecarboximidamide?
2-chloro-N'-hydroxy-6-(4-methylazepan-1-yl)benzenecarboximidamide has a molecular weight of 281.79 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-hydroxy-6-(4-methylazepan-1-yl)benzenecarboximidamide is sourced from PubChem (CID 77002018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).