2-chloro-N'-hydroxy-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide

C14H22ClN3O2 — CID 76944987

IUPAC2-chloro-N'-hydroxy-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide
SMILESCCC(CC)N(CCO)c1cccc(Cl)c1C(N)=NO
InChIInChI=1S/C14H22ClN3O2/c1-3-10(4-2)18(8-9-19)12-7-5-6-11(15)13(12)14(16)17-20/h5-7,10,19-20H,3-4,8-9H2,1-2H3,(H2,16,17)
InChIKeyVMBFRTFOGPNHMB-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.42
Rot. Bonds7

About 2-chloro-N'-hydroxy-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide

2-chloro-N'-hydroxy-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide (PubChem CID 76944987) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is 2-chloro-N'-hydroxy-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-N'-hydroxy-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide
PubChem CID76944987
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC Name2-chloro-N'-hydroxy-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide
SMILESCCC(CC)N(CCO)c1cccc(Cl)c1C(N)=NO
InChIInChI=1S/C14H22ClN3O2/c1-3-10(4-2)18(8-9-19)12-7-5-6-11(15)13(12)14(16)17-20/h5-7,10,19-20H,3-4,8-9H2,1-2H3,(H2,16,17)
InChIKeyVMBFRTFOGPNHMB-UHFFFAOYSA-N
XLogP2.42
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.42
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-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide
CID 62497693
2-chloro-N'-hydroxy-6-[propan-2-yl(propyl)amino]benzenecarboximidamide
CID 55079599
4-chloro-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide
CID 76984936
4-bromo-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide
CID 114903984
N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]-5-methylbenzenecarboximidamide
CID 107929847
2-chloro-6-[cyclopropyl(propyl)amino]-N'-hydroxybenzenecarboximidamide
CID 55079645
2-chloro-6-[1-cyclopropylethyl(2-methoxyethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76944970
2-chloro-N'-hydroxy-6-[methyl(2-phenylethyl)amino]benzenecarboximidamide
CID 77070412
2-chloro-6-ethylsulfanyl-N'-hydroxybenzenecarboximidamide
CID 76945000
2-[2-hydroxyethyl(pentan-3-yl)amino]benzenesulfonamide
CID 54998715
2-chloro-N'-hydroxy-6-[methyl-(1-methylpiperidin-4-yl)amino]benzenecarboximidamide
CID 76945394
2-chloro-N'-hydroxy-6-[methyl(2-pyridin-2-ylethyl)amino]benzenecarboximidamide
CID 76945369

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-hydroxy-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide?
The IUPAC name of 2-chloro-N'-hydroxy-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide (CID 76944987) is 2-chloro-N'-hydroxy-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide.
What is the SMILES notation for 2-chloro-N'-hydroxy-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide?
The canonical SMILES for 2-chloro-N'-hydroxy-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide is CCC(CC)N(CCO)c1cccc(Cl)c1C(N)=NO.
What is the InChIKey of 2-chloro-N'-hydroxy-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide?
The InChIKey is VMBFRTFOGPNHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2/c1-3-10(4-2)18(8-9-19)12-7-5-6-11(15)13(12)14(16)17-20/h5-7,10,19-20H,3-4,8-9H2,1-2H3,(H2,16,17).
What are the key properties of 2-chloro-N'-hydroxy-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide?
2-chloro-N'-hydroxy-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide has a molecular weight of 299.80 g/mol, XLogP of 2.42, 7 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-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide is sourced from PubChem (CID 76944987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).