3-chloro-N'-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarboximidamide

C13H18ClN3O2 — CID 77108514

IUPAC3-chloro-N'-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarboximidamide
SMILESCN(CC1CC(O)C1)c1ccc(C(N)=NO)cc1Cl
InChIInChI=1S/C13H18ClN3O2/c1-17(7-8-4-10(18)5-8)12-3-2-9(6-11(12)14)13(15)16-19/h2-3,6,8,10,18-19H,4-5,7H2,1H3,(H2,15,16)
InChIKeyNKOXOKTYDCKQFZ-UHFFFAOYSA-N
MW283.76 g/mol
LogP1.64
Rot. Bonds4

About 3-chloro-N'-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarboximidamide

3-chloro-N'-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarboximidamide (PubChem CID 77108514) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 3-chloro-N'-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarboximidamide
PubChem CID77108514
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name3-chloro-N'-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarboximidamide
SMILESCN(CC1CC(O)C1)c1ccc(C(N)=NO)cc1Cl
InChIInChI=1S/C13H18ClN3O2/c1-17(7-8-4-10(18)5-8)12-3-2-9(6-11(12)14)13(15)16-19/h2-3,6,8,10,18-19H,4-5,7H2,1H3,(H2,15,16)
InChIKeyNKOXOKTYDCKQFZ-UHFFFAOYSA-N
XLogP1.64
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 51.64
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

3-chloro-N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]benzenecarboximidamide
CID 114230237
3-[[2-chloro-N-methyl-4-(methylaminomethyl)anilino]methyl]cyclobutan-1-ol
CID 81150733
3-chloro-4-[(4-ethylcyclohexyl)-methylamino]-N'-hydroxybenzenecarboximidamide
CID 76997661
3-chloro-4-[cyclobutylmethyl(ethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 107398942
3-chloro-N'-hydroxy-4-[(2-hydroxycyclohexyl)-methylamino]benzenecarboximidamide
CID 102632381
3-chloro-4-[cyclopropylmethyl(methyl)amino]benzenecarboximidamide
CID 63088227
3-chloro-N'-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzenecarboximidamide
CID 113475743
3-chloro-4-[cyclopentyl(ethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76984358
3-chloro-N'-hydroxy-4-[methyl(pyridin-2-ylmethyl)amino]benzenecarboximidamide
CID 76984402
3-chloro-4-[(dimethylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102666795
5-chloro-2-[cyclopropylmethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76944528
3-chloro-4-[cyclopropyl(2-hydroxyethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76984188

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarboximidamide?
The IUPAC name of 3-chloro-N'-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarboximidamide (CID 77108514) is 3-chloro-N'-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarboximidamide is CN(CC1CC(O)C1)c1ccc(C(N)=NO)cc1Cl.
What is the InChIKey of 3-chloro-N'-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarboximidamide?
The InChIKey is NKOXOKTYDCKQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-17(7-8-4-10(18)5-8)12-3-2-9(6-11(12)14)13(15)16-19/h2-3,6,8,10,18-19H,4-5,7H2,1H3,(H2,15,16).
What are the key properties of 3-chloro-N'-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarboximidamide?
3-chloro-N'-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarboximidamide has a molecular weight of 283.76 g/mol, XLogP of 1.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarboximidamide is sourced from PubChem (CID 77108514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).