N'-hydroxy-4-[2-(1-hydroxybutan-2-ylamino)ethoxy]benzenecarboximidamide

C13H21N3O3 — CID 77028997

IUPACN'-hydroxy-4-[2-(1-hydroxybutan-2-ylamino)ethoxy]benzenecarboximidamide
SMILESCCC(CO)NCCOc1ccc(C(N)=NO)cc1
InChIInChI=1S/C13H21N3O3/c1-2-11(9-17)15-7-8-19-12-5-3-10(4-6-12)13(14)16-18/h3-6,11,15,17-18H,2,7-9H2,1H3,(H2,14,16)
InChIKeyJKWQUSHCBUEDKV-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.52
Rot. Bonds8

About N'-hydroxy-4-[2-(1-hydroxybutan-2-ylamino)ethoxy]benzenecarboximidamide

N'-hydroxy-4-[2-(1-hydroxybutan-2-ylamino)ethoxy]benzenecarboximidamide (PubChem CID 77028997) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is N'-hydroxy-4-[2-(1-hydroxybutan-2-ylamino)ethoxy]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[2-(1-hydroxybutan-2-ylamino)ethoxy]benzenecarboximidamide
PubChem CID77028997
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC NameN'-hydroxy-4-[2-(1-hydroxybutan-2-ylamino)ethoxy]benzenecarboximidamide
SMILESCCC(CO)NCCOc1ccc(C(N)=NO)cc1
InChIInChI=1S/C13H21N3O3/c1-2-11(9-17)15-7-8-19-12-5-3-10(4-6-12)13(14)16-18/h3-6,11,15,17-18H,2,7-9H2,1H3,(H2,14,16)
InChIKeyJKWQUSHCBUEDKV-UHFFFAOYSA-N
XLogP0.52
TPSA100.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.52
H-Bond Donors ≤ 54
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

4-butoxy-N'-hydroxybenzenecarboximidamide
CID 2255598
4-[2-(2-ethoxyethylamino)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 77025374
4-[2-[[(1R)-1-cyclopentylethyl]amino]ethoxy]-N'-hydroxybenzenecarboximidamide
CID 81389569
N'-hydroxy-4-[2-(3-methylbutylamino)ethoxy]benzenecarboximidamide
CID 77025462
N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]propoxy]benzenecarboximidamide
CID 5480201
4-[2-[[(1R)-1-(furan-2-yl)ethyl]amino]ethoxy]-N'-hydroxybenzenecarboximidamide
CID 81392882
N'-hydroxy-4-[2-(3-hydroxypropylamino)ethoxy]benzenecarboximidamide
CID 77029004
4-[2-(3-ethoxypropylamino)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 77025986
N'-hydroxy-4-[2-[(2-methyl-3-methylsulfanylpropyl)amino]ethoxy]benzenecarboximidamide
CID 77027442
N'-hydroxy-4-[2-(3-propoxypropylamino)ethoxy]benzenecarboximidamide
CID 82941754
N'-hydroxy-4-[2-[methyl(pentan-3-yl)amino]ethoxy]benzenecarboximidamide
CID 61301180
4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]benzoic acid
CID 103237002

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[2-(1-hydroxybutan-2-ylamino)ethoxy]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[2-(1-hydroxybutan-2-ylamino)ethoxy]benzenecarboximidamide (CID 77028997) is N'-hydroxy-4-[2-(1-hydroxybutan-2-ylamino)ethoxy]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[2-(1-hydroxybutan-2-ylamino)ethoxy]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[2-(1-hydroxybutan-2-ylamino)ethoxy]benzenecarboximidamide is CCC(CO)NCCOc1ccc(C(N)=NO)cc1.
What is the InChIKey of N'-hydroxy-4-[2-(1-hydroxybutan-2-ylamino)ethoxy]benzenecarboximidamide?
The InChIKey is JKWQUSHCBUEDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-2-11(9-17)15-7-8-19-12-5-3-10(4-6-12)13(14)16-18/h3-6,11,15,17-18H,2,7-9H2,1H3,(H2,14,16).
What are the key properties of N'-hydroxy-4-[2-(1-hydroxybutan-2-ylamino)ethoxy]benzenecarboximidamide?
N'-hydroxy-4-[2-(1-hydroxybutan-2-ylamino)ethoxy]benzenecarboximidamide has a molecular weight of 267.33 g/mol, XLogP of 0.52, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[2-(1-hydroxybutan-2-ylamino)ethoxy]benzenecarboximidamide is sourced from PubChem (CID 77028997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).