N'-hydroxy-4-[2-[(2-methyl-3-methylsulfanylpropyl)amino]ethoxy]benzenecarboximidamide

C14H23N3O2S — CID 77027442

IUPACN'-hydroxy-4-[2-[(2-methyl-3-methylsulfanylpropyl)amino]ethoxy]benzenecarboximidamide
SMILESCSCC(C)CNCCOc1ccc(C(N)=NO)cc1
InChIInChI=1S/C14H23N3O2S/c1-11(10-20-2)9-16-7-8-19-13-5-3-12(4-6-13)14(15)17-18/h3-6,11,16,18H,7-10H2,1-2H3,(H2,15,17)
InChIKeyDPUIHMKQONCTMD-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.75
Rot. Bonds9

About N'-hydroxy-4-[2-[(2-methyl-3-methylsulfanylpropyl)amino]ethoxy]benzenecarboximidamide

N'-hydroxy-4-[2-[(2-methyl-3-methylsulfanylpropyl)amino]ethoxy]benzenecarboximidamide (PubChem CID 77027442) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is N'-hydroxy-4-[2-[(2-methyl-3-methylsulfanylpropyl)amino]ethoxy]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[2-[(2-methyl-3-methylsulfanylpropyl)amino]ethoxy]benzenecarboximidamide
PubChem CID77027442
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC NameN'-hydroxy-4-[2-[(2-methyl-3-methylsulfanylpropyl)amino]ethoxy]benzenecarboximidamide
SMILESCSCC(C)CNCCOc1ccc(C(N)=NO)cc1
InChIInChI=1S/C14H23N3O2S/c1-11(10-20-2)9-16-7-8-19-13-5-3-12(4-6-13)14(15)17-18/h3-6,11,16,18H,7-10H2,1-2H3,(H2,15,17)
InChIKeyDPUIHMKQONCTMD-UHFFFAOYSA-N
XLogP1.75
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-4-[2-(3-methylbutylamino)ethoxy]benzenecarboximidamide
CID 77025462
2-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]-N-propan-2-ylacetamide
CID 77030062
4-[2-(2-ethoxyethylamino)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 77025374
N'-hydroxy-4-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]benzenecarboximidamide
CID 115985964
N'-hydroxy-4-[2-(3-hydroxypropylamino)ethoxy]benzenecarboximidamide
CID 77029004
4-[2-(3-ethoxypropylamino)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 77025986
N'-hydroxy-4-[2-(3-propoxypropylamino)ethoxy]benzenecarboximidamide
CID 82941754
N'-hydroxy-4-[2-(1-hydroxybutan-2-ylamino)ethoxy]benzenecarboximidamide
CID 77028997
N'-hydroxy-4-[2-[2-(2-methylprop-2-enoxy)ethylamino]ethoxy]benzenecarboximidamide
CID 114468068
N'-hydroxy-4-[2-(pent-3-ynylamino)ethoxy]benzenecarboximidamide
CID 116644301
N'-hydroxy-4-[2-(2-methylsulfonylethylamino)ethoxy]benzenecarboximidamide
CID 77025497
4-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]butanamide
CID 77027995

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[2-[(2-methyl-3-methylsulfanylpropyl)amino]ethoxy]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[2-[(2-methyl-3-methylsulfanylpropyl)amino]ethoxy]benzenecarboximidamide (CID 77027442) is N'-hydroxy-4-[2-[(2-methyl-3-methylsulfanylpropyl)amino]ethoxy]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[2-[(2-methyl-3-methylsulfanylpropyl)amino]ethoxy]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[2-[(2-methyl-3-methylsulfanylpropyl)amino]ethoxy]benzenecarboximidamide is CSCC(C)CNCCOc1ccc(C(N)=NO)cc1.
What is the InChIKey of N'-hydroxy-4-[2-[(2-methyl-3-methylsulfanylpropyl)amino]ethoxy]benzenecarboximidamide?
The InChIKey is DPUIHMKQONCTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-11(10-20-2)9-16-7-8-19-13-5-3-12(4-6-13)14(15)17-18/h3-6,11,16,18H,7-10H2,1-2H3,(H2,15,17).
What are the key properties of N'-hydroxy-4-[2-[(2-methyl-3-methylsulfanylpropyl)amino]ethoxy]benzenecarboximidamide?
N'-hydroxy-4-[2-[(2-methyl-3-methylsulfanylpropyl)amino]ethoxy]benzenecarboximidamide has a molecular weight of 297.42 g/mol, XLogP of 1.75, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[2-[(2-methyl-3-methylsulfanylpropyl)amino]ethoxy]benzenecarboximidamide is sourced from PubChem (CID 77027442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).