4-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]butanamide

C13H20N4O3 — CID 77027995

IUPAC4-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]butanamide
SMILESNC(=O)CCCNCCOc1ccc(C(N)=NO)cc1
InChIInChI=1S/C13H20N4O3/c14-12(18)2-1-7-16-8-9-20-11-5-3-10(4-6-11)13(15)17-19/h3-6,16,19H,1-2,7-9H2,(H2,14,18)(H2,15,17)
InChIKeyVJFWJRFTJAUPOA-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.01
Rot. Bonds9

About 4-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]butanamide

4-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]butanamide (PubChem CID 77027995) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]butanamide.

Molecular Properties

Compound Name4-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]butanamide
PubChem CID77027995
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name4-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]butanamide
SMILESNC(=O)CCCNCCOc1ccc(C(N)=NO)cc1
InChIInChI=1S/C13H20N4O3/c14-12(18)2-1-7-16-8-9-20-11-5-3-10(4-6-11)13(15)17-19/h3-6,16,19H,1-2,7-9H2,(H2,14,18)(H2,15,17)
InChIKeyVJFWJRFTJAUPOA-UHFFFAOYSA-N
XLogP0.01
TPSA122.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.01
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

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
4-[2-(2-ethoxyethylamino)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 77025374
N'-hydroxy-4-[2-(2-methylsulfonylethylamino)ethoxy]benzenecarboximidamide
CID 77025497
N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]propoxy]benzenecarboximidamide
CID 5480201
N'-hydroxy-4-[2-(3-methylbutylamino)ethoxy]benzenecarboximidamide
CID 77025462
2-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]-N-propan-2-ylacetamide
CID 77030062
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
4-butoxy-N'-hydroxybenzenecarboximidamide
CID 2255598
N'-hydroxy-4-[2-[(1-hydroxycyclopentyl)methylamino]ethoxy]benzenecarboximidamide
CID 77056371

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]butanamide?
The IUPAC name of 4-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]butanamide (CID 77027995) is 4-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]butanamide.
What is the SMILES notation for 4-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]butanamide?
The canonical SMILES for 4-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]butanamide is NC(=O)CCCNCCOc1ccc(C(N)=NO)cc1.
What is the InChIKey of 4-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]butanamide?
The InChIKey is VJFWJRFTJAUPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c14-12(18)2-1-7-16-8-9-20-11-5-3-10(4-6-11)13(15)17-19/h3-6,16,19H,1-2,7-9H2,(H2,14,18)(H2,15,17).
What are the key properties of 4-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]butanamide?
4-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]butanamide has a molecular weight of 280.33 g/mol, XLogP of 0.01, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]butanamide is sourced from PubChem (CID 77027995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).