N'-hydroxy-5-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-2-methoxybenzenecarboximidamide

C14H23N3O3S — CID 106161779

IUPACN'-hydroxy-5-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-2-methoxybenzenecarboximidamide
SMILESCOc1ccc(CNC(C)C(CO)SC)cc1/C(N)=N/O
InChIInChI=1S/C14H23N3O3S/c1-9(13(8-18)21-3)16-7-10-4-5-12(20-2)11(6-10)14(15)17-19/h4-6,9,13,16,18-19H,7-8H2,1-3H3,(H2,15,17)
InChIKeyJOZHUUCEQHBVIK-UHFFFAOYSA-N
MW313.42 g/mol
LogP0.99
Rot. Bonds8

About N'-hydroxy-5-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-2-methoxybenzenecarboximidamide

N'-hydroxy-5-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-2-methoxybenzenecarboximidamide (PubChem CID 106161779) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is N'-hydroxy-5-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-2-methoxybenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-5-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-2-methoxybenzenecarboximidamide
PubChem CID106161779
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC NameN'-hydroxy-5-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-2-methoxybenzenecarboximidamide
SMILESCOc1ccc(CNC(C)C(CO)SC)cc1/C(N)=N/O
InChIInChI=1S/C14H23N3O3S/c1-9(13(8-18)21-3)16-7-10-4-5-12(20-2)11(6-10)14(15)17-19/h4-6,9,13,16,18-19H,7-8H2,1-3H3,(H2,15,17)
InChIKeyJOZHUUCEQHBVIK-UHFFFAOYSA-N
XLogP0.99
TPSA100.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[(4-methoxy-3-methylphenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 113240077
N'-hydroxy-5-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxybenzenecarboximidamide
CID 77065806
N'-hydroxy-2-methoxy-5-[(2-methylpentan-3-ylamino)methyl]benzenecarboximidamide
CID 77066155
2-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]-N,N-dimethylpropanamide
CID 77066010
N'-hydroxy-2-methoxy-5-[(2-methylsulfanylethylamino)methyl]benzenecarboximidamide
CID 65340181
N'-hydroxy-5-[(3-hydroxypropylamino)methyl]-2-methoxybenzenecarboximidamide
CID 77065859
N'-hydroxy-2-methoxy-5-[(2-propan-2-yloxyethylamino)methyl]benzenecarboximidamide
CID 104762048
N'-hydroxy-2-methoxy-5-(propylaminomethyl)benzenecarboximidamide
CID 77065913
N'-hydroxy-2-methoxy-5-[[1-(oxolan-2-yl)ethylamino]methyl]benzenecarboximidamide
CID 77065751
3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-2-methylsulfanylbutan-1-ol
CID 103785160
5-[(cyclopropylmethylamino)methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 77065912
N'-hydroxy-2-methoxy-5-(methoxymethyl)benzenecarboximidamide
CID 77066179

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-5-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-2-methoxybenzenecarboximidamide?
The IUPAC name of N'-hydroxy-5-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-2-methoxybenzenecarboximidamide (CID 106161779) is N'-hydroxy-5-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-2-methoxybenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-5-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-2-methoxybenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-5-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-2-methoxybenzenecarboximidamide is COc1ccc(CNC(C)C(CO)SC)cc1/C(N)=N/O.
What is the InChIKey of N'-hydroxy-5-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-2-methoxybenzenecarboximidamide?
The InChIKey is JOZHUUCEQHBVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-9(13(8-18)21-3)16-7-10-4-5-12(20-2)11(6-10)14(15)17-19/h4-6,9,13,16,18-19H,7-8H2,1-3H3,(H2,15,17).
What are the key properties of N'-hydroxy-5-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-2-methoxybenzenecarboximidamide?
N'-hydroxy-5-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-2-methoxybenzenecarboximidamide has a molecular weight of 313.42 g/mol, XLogP of 0.99, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-5-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-2-methoxybenzenecarboximidamide is sourced from PubChem (CID 106161779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).