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

C14H22ClN3O2 — CID 76984936

IUPAC4-chloro-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide
SMILESCCC(CC)N(CCO)c1cc(Cl)ccc1C(N)=NO
InChIInChI=1S/C14H22ClN3O2/c1-3-11(4-2)18(7-8-19)13-9-10(15)5-6-12(13)14(16)17-20/h5-6,9,11,19-20H,3-4,7-8H2,1-2H3,(H2,16,17)
InChIKeyKAODPRGYQIVRRZ-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.42
Rot. Bonds7

About 4-chloro-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide

4-chloro-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide (PubChem CID 76984936) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is 4-chloro-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide
PubChem CID76984936
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC Name4-chloro-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide
SMILESCCC(CC)N(CCO)c1cc(Cl)ccc1C(N)=NO
InChIInChI=1S/C14H22ClN3O2/c1-3-11(4-2)18(7-8-19)13-9-10(15)5-6-12(13)14(16)17-20/h5-6,9,11,19-20H,3-4,7-8H2,1-2H3,(H2,16,17)
InChIKeyKAODPRGYQIVRRZ-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

4-bromo-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide
CID 114903984
4-chloro-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide
CID 63094375
4-chloro-N'-hydroxy-2-[2-hydroxyethyl(methyl)amino]benzenecarboximidamide
CID 76984760
2-[butan-2-yl(butyl)amino]-4-chloro-N'-hydroxybenzenecarboximidamide
CID 76997753
N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]-5-methylbenzenecarboximidamide
CID 107929847
2-chloro-N'-hydroxy-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide
CID 76944987
5-chloro-N'-hydroxy-2-[2-methylpropyl(pentan-3-yl)amino]benzenecarboximidamide
CID 79490935
4-chloro-2-[1-(dimethylamino)propan-2-yl-ethylamino]-N'-hydroxybenzenecarboximidamide
CID 103189143
4-chloro-N'-hydroxy-2-[methyl(propyl)amino]benzenecarboximidamide
CID 76984850
4-chloro-2-[2-hydroxyethyl(propan-2-yl)amino]benzenecarbothioamide
CID 63093673
4-chloro-N'-hydroxy-2-[2-methoxyethyl(methyl)amino]benzenecarboximidamide
CID 76985005
4-chloro-2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76985058

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide?
The IUPAC name of 4-chloro-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide (CID 76984936) is 4-chloro-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide.
What is the SMILES notation for 4-chloro-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide?
The canonical SMILES for 4-chloro-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide is CCC(CC)N(CCO)c1cc(Cl)ccc1C(N)=NO.
What is the InChIKey of 4-chloro-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide?
The InChIKey is KAODPRGYQIVRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2/c1-3-11(4-2)18(7-8-19)13-9-10(15)5-6-12(13)14(16)17-20/h5-6,9,11,19-20H,3-4,7-8H2,1-2H3,(H2,16,17).
What are the key properties of 4-chloro-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide?
4-chloro-N'-hydroxy-2-[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 4-chloro-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide is sourced from PubChem (CID 76984936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).