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

C14H22N4O3 — CID 77030062

IUPAC2-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CNCCOc1ccc(C(N)=NO)cc1
InChIInChI=1S/C14H22N4O3/c1-10(2)17-13(19)9-16-7-8-21-12-5-3-11(4-6-12)14(15)18-20/h3-6,10,16,20H,7-9H2,1-2H3,(H2,15,18)(H,17,19)
InChIKeyACGUCWRXAXXJBE-UHFFFAOYSA-N
MW294.36 g/mol
LogP0.27
Rot. Bonds8

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

2-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]-N-propan-2-ylacetamide (PubChem CID 77030062) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]-N-propan-2-ylacetamide
PubChem CID77030062
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name2-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CNCCOc1ccc(C(N)=NO)cc1
InChIInChI=1S/C14H22N4O3/c1-10(2)17-13(19)9-16-7-8-21-12-5-3-11(4-6-12)14(15)18-20/h3-6,10,16,20H,7-9H2,1-2H3,(H2,15,18)(H,17,19)
InChIKeyACGUCWRXAXXJBE-UHFFFAOYSA-N
XLogP0.27
TPSA108.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 50.27
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-methylbutylamino)ethoxy]benzenecarboximidamide
CID 77025462
4-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]butanamide
CID 77027995
N'-hydroxy-4-[2-[(2-methyl-3-methylsulfanylpropyl)amino]ethoxy]benzenecarboximidamide
CID 77027442
4-[2-(2-ethoxyethylamino)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 77025374
N'-hydroxy-4-[2-(2-methylsulfonylethylamino)ethoxy]benzenecarboximidamide
CID 77025497
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-(pent-3-ynylamino)ethoxy]benzenecarboximidamide
CID 116644301
2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-N-(2-propan-2-yloxyethyl)acetamide
CID 104764609
4-[2-[[(1R)-1-cyclopentylethyl]amino]ethoxy]-N'-hydroxybenzenecarboximidamide
CID 81389569

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]-N-propan-2-ylacetamide (CID 77030062) is 2-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]-N-propan-2-ylacetamide is CC(C)NC(=O)CNCCOc1ccc(C(N)=NO)cc1.
What is the InChIKey of 2-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]-N-propan-2-ylacetamide?
The InChIKey is ACGUCWRXAXXJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-10(2)17-13(19)9-16-7-8-21-12-5-3-11(4-6-12)14(15)18-20/h3-6,10,16,20H,7-9H2,1-2H3,(H2,15,18)(H,17,19).
What are the key properties of 2-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]-N-propan-2-ylacetamide?
2-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]-N-propan-2-ylacetamide has a molecular weight of 294.36 g/mol, XLogP of 0.27, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]-N-propan-2-ylacetamide is sourced from PubChem (CID 77030062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).