N'-hydroxy-4-[2-(3-hydroxypropylamino)ethoxy]benzenecarboximidamide

C12H19N3O3 — CID 77029004

IUPACN'-hydroxy-4-[2-(3-hydroxypropylamino)ethoxy]benzenecarboximidamide
SMILESNC(=NO)c1ccc(OCCNCCCO)cc1
InChIInChI=1S/C12H19N3O3/c13-12(15-17)10-2-4-11(5-3-10)18-9-7-14-6-1-8-16/h2-5,14,16-17H,1,6-9H2,(H2,13,15)
InChIKeyMYWMJTDHXYYMHM-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.13
Rot. Bonds8

About N'-hydroxy-4-[2-(3-hydroxypropylamino)ethoxy]benzenecarboximidamide

N'-hydroxy-4-[2-(3-hydroxypropylamino)ethoxy]benzenecarboximidamide (PubChem CID 77029004) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is N'-hydroxy-4-[2-(3-hydroxypropylamino)ethoxy]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[2-(3-hydroxypropylamino)ethoxy]benzenecarboximidamide
PubChem CID77029004
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC NameN'-hydroxy-4-[2-(3-hydroxypropylamino)ethoxy]benzenecarboximidamide
SMILESNC(=NO)c1ccc(OCCNCCCO)cc1
InChIInChI=1S/C12H19N3O3/c13-12(15-17)10-2-4-11(5-3-10)18-9-7-14-6-1-8-16/h2-5,14,16-17H,1,6-9H2,(H2,13,15)
InChIKeyMYWMJTDHXYYMHM-UHFFFAOYSA-N
XLogP0.13
TPSA100.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.13
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-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]butanamide
CID 77027995
4-[2-(3-ethoxypropylamino)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 77025986
N'-hydroxy-4-[2-(3-propoxypropylamino)ethoxy]benzenecarboximidamide
CID 82941754
4-[2-(2-ethoxyethylamino)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 77025374
N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]propoxy]benzenecarboximidamide
CID 5480201
N'-hydroxy-4-[2-(3-methylbutylamino)ethoxy]benzenecarboximidamide
CID 77025462
N'-hydroxy-4-[2-(pent-3-ynylamino)ethoxy]benzenecarboximidamide
CID 116644301
N'-hydroxy-4-[2-[2-(2-methylprop-2-enoxy)ethylamino]ethoxy]benzenecarboximidamide
CID 114468068
N'-hydroxy-4-[2-(2-methylsulfonylethylamino)ethoxy]benzenecarboximidamide
CID 77025497
4-butoxy-N'-hydroxybenzenecarboximidamide
CID 2255598
4-[2-(4-bromoanilino)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 77026728
N'-hydroxy-4-[2-[(1-hydroxycyclopentyl)methylamino]ethoxy]benzenecarboximidamide
CID 77056371

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[2-(3-hydroxypropylamino)ethoxy]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[2-(3-hydroxypropylamino)ethoxy]benzenecarboximidamide (CID 77029004) is N'-hydroxy-4-[2-(3-hydroxypropylamino)ethoxy]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[2-(3-hydroxypropylamino)ethoxy]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[2-(3-hydroxypropylamino)ethoxy]benzenecarboximidamide is NC(=NO)c1ccc(OCCNCCCO)cc1.
What is the InChIKey of N'-hydroxy-4-[2-(3-hydroxypropylamino)ethoxy]benzenecarboximidamide?
The InChIKey is MYWMJTDHXYYMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c13-12(15-17)10-2-4-11(5-3-10)18-9-7-14-6-1-8-16/h2-5,14,16-17H,1,6-9H2,(H2,13,15).
What are the key properties of N'-hydroxy-4-[2-(3-hydroxypropylamino)ethoxy]benzenecarboximidamide?
N'-hydroxy-4-[2-(3-hydroxypropylamino)ethoxy]benzenecarboximidamide has a molecular weight of 253.30 g/mol, XLogP of 0.13, 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-(3-hydroxypropylamino)ethoxy]benzenecarboximidamide is sourced from PubChem (CID 77029004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).