N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methylbenzenecarboximidamide

C15H23N3O3 — CID 107930031

IUPACN'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methylbenzenecarboximidamide
SMILESCc1ccc(N(C)CC2(O)CCOCC2)c(/C(N)=N/O)c1
InChIInChI=1S/C15H23N3O3/c1-11-3-4-13(12(9-11)14(16)17-20)18(2)10-15(19)5-7-21-8-6-15/h3-4,9,19-20H,5-8,10H2,1-2H3,(H2,16,17)
InChIKeyPTDVDJSTPLLWBM-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.07
Rot. Bonds4

About N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methylbenzenecarboximidamide

N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methylbenzenecarboximidamide (PubChem CID 107930031) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methylbenzenecarboximidamide
PubChem CID107930031
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC NameN'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methylbenzenecarboximidamide
SMILESCc1ccc(N(C)CC2(O)CCOCC2)c(/C(N)=N/O)c1
InChIInChI=1S/C15H23N3O3/c1-11-3-4-13(12(9-11)14(16)17-20)18(2)10-15(19)5-7-21-8-6-15/h3-4,9,19-20H,5-8,10H2,1-2H3,(H2,16,17)
InChIKeyPTDVDJSTPLLWBM-UHFFFAOYSA-N
XLogP1.07
TPSA91.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
CID 114949677
5-bromo-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
CID 114949754
2-[3-(dimethylamino)propyl-methylamino]-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929934
2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
CID 114949747
4-[(N,5-dimethyl-2-nitroanilino)methyl]oxan-4-ol
CID 114952117
N'-hydroxy-5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide
CID 114017229
4-bromo-N'-hydroxy-2-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide
CID 114949643
4-chloro-N'-hydroxy-2-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide
CID 114949633
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929819
4-[(3-amino-N,2-dimethylanilino)methyl]oxan-4-ol
CID 114947739
4-[[4-amino-N-methyl-2-(trifluoromethyl)anilino]methyl]oxan-4-ol
CID 114947800
N'-hydroxy-5-methyl-2-[methyl(pentan-3-yl)amino]benzenecarboximidamide
CID 107929771

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methylbenzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methylbenzenecarboximidamide (CID 107930031) is N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methylbenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methylbenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methylbenzenecarboximidamide is Cc1ccc(N(C)CC2(O)CCOCC2)c(/C(N)=N/O)c1.
What is the InChIKey of N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methylbenzenecarboximidamide?
The InChIKey is PTDVDJSTPLLWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-11-3-4-13(12(9-11)14(16)17-20)18(2)10-15(19)5-7-21-8-6-15/h3-4,9,19-20H,5-8,10H2,1-2H3,(H2,16,17).
What are the key properties of N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methylbenzenecarboximidamide?
N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methylbenzenecarboximidamide has a molecular weight of 293.37 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methylbenzenecarboximidamide is sourced from PubChem (CID 107930031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).