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

C14H19N3O2 — CID 116644301

IUPACN'-hydroxy-4-[2-(pent-3-ynylamino)ethoxy]benzenecarboximidamide
SMILESCC#CCCNCCOc1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C14H19N3O2/c1-2-3-4-9-16-10-11-19-13-7-5-12(6-8-13)14(15)17-18/h5-8,16,18H,4,9-11H2,1H3,(H2,15,17)
InChIKeyPFFXHXCFGIZTQQ-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.16
Rot. Bonds7

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

N'-hydroxy-4-[2-(pent-3-ynylamino)ethoxy]benzenecarboximidamide (PubChem CID 116644301) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is N'-hydroxy-4-[2-(pent-3-ynylamino)ethoxy]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[2-(pent-3-ynylamino)ethoxy]benzenecarboximidamide
PubChem CID116644301
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC NameN'-hydroxy-4-[2-(pent-3-ynylamino)ethoxy]benzenecarboximidamide
SMILESCC#CCCNCCOc1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C14H19N3O2/c1-2-3-4-9-16-10-11-19-13-7-5-12(6-8-13)14(15)17-18/h5-8,16,18H,4,9-11H2,1H3,(H2,15,17)
InChIKeyPFFXHXCFGIZTQQ-UHFFFAOYSA-N
XLogP1.16
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2-ethoxyethylamino)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 77025374
N'-hydroxy-4-[2-(3-methylbutylamino)ethoxy]benzenecarboximidamide
CID 77025462
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-[2-(2-methylprop-2-enoxy)ethylamino]ethoxy]benzenecarboximidamide
CID 114468068
N'-hydroxy-4-[2-(2-methylsulfonylethylamino)ethoxy]benzenecarboximidamide
CID 77025497
4-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]butanamide
CID 77027995
N'-hydroxy-4-[2-[(1-hydroxycyclopentyl)methylamino]ethoxy]benzenecarboximidamide
CID 77056371
N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]propoxy]benzenecarboximidamide
CID 5480201
4-butoxy-N'-hydroxybenzenecarboximidamide
CID 2255598
N'-hydroxy-4-[2-[(2-methyl-3-methylsulfanylpropyl)amino]ethoxy]benzenecarboximidamide
CID 77027442

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[2-(pent-3-ynylamino)ethoxy]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[2-(pent-3-ynylamino)ethoxy]benzenecarboximidamide (CID 116644301) is N'-hydroxy-4-[2-(pent-3-ynylamino)ethoxy]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[2-(pent-3-ynylamino)ethoxy]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[2-(pent-3-ynylamino)ethoxy]benzenecarboximidamide is CC#CCCNCCOc1ccc(/C(N)=N/O)cc1.
What is the InChIKey of N'-hydroxy-4-[2-(pent-3-ynylamino)ethoxy]benzenecarboximidamide?
The InChIKey is PFFXHXCFGIZTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-2-3-4-9-16-10-11-19-13-7-5-12(6-8-13)14(15)17-18/h5-8,16,18H,4,9-11H2,1H3,(H2,15,17).
What are the key properties of N'-hydroxy-4-[2-(pent-3-ynylamino)ethoxy]benzenecarboximidamide?
N'-hydroxy-4-[2-(pent-3-ynylamino)ethoxy]benzenecarboximidamide has a molecular weight of 261.32 g/mol, XLogP of 1.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[2-(pent-3-ynylamino)ethoxy]benzenecarboximidamide is sourced from PubChem (CID 116644301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).