[1-amino-3-oxo-3-(2-phenoxyethylamino)propylidene]-hydroxyazanium

C11H16N3O3+ — CID 2230159

IUPAC[1-amino-3-oxo-3-(2-phenoxyethylamino)propylidene]-hydroxyazanium
SMILESNC(CC(=O)NCCOc1ccccc1)=[NH+]O
InChIInChI=1S/C11H15N3O3/c12-10(14-16)8-11(15)13-6-7-17-9-4-2-1-3-5-9/h1-5,16H,6-8H2,(H2,12,14)(H,13,15)/p+1
InChIKeyJPXGWPGBVJTBLQ-UHFFFAOYSA-O
MW238.27 g/mol
LogP-1.60
Rot. Bonds6

About [1-amino-3-oxo-3-(2-phenoxyethylamino)propylidene]-hydroxyazanium

[1-amino-3-oxo-3-(2-phenoxyethylamino)propylidene]-hydroxyazanium (PubChem CID 2230159) has the molecular formula C11H16N3O3+ and a molecular weight of 238.27 g/mol. Its IUPAC name is [1-amino-3-oxo-3-(2-phenoxyethylamino)propylidene]-hydroxyazanium.

Molecular Properties

Compound Name[1-amino-3-oxo-3-(2-phenoxyethylamino)propylidene]-hydroxyazanium
PubChem CID2230159
Molecular FormulaC11H16N3O3+
Molecular Weight238.27 g/mol
Exact Mass238.12
IUPAC Name[1-amino-3-oxo-3-(2-phenoxyethylamino)propylidene]-hydroxyazanium
SMILESNC(CC(=O)NCCOc1ccccc1)=[NH+]O
InChIInChI=1S/C11H15N3O3/c12-10(14-16)8-11(15)13-6-7-17-9-4-2-1-3-5-9/h1-5,16H,6-8H2,(H2,12,14)(H,13,15)/p+1
InChIKeyJPXGWPGBVJTBLQ-UHFFFAOYSA-O
XLogP-1.60
TPSA98.55 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 5-1.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-oxo-4-(2-phenoxyethylamino)butanoate
CID 9156478
6-amino-N-(3-phenoxypropyl)hexanamide
CID 62074464
3,4-diamino-N-(2-phenoxyethyl)butanamide
CID 87732919
2-(diethylamino)-N-(2-phenoxyethyl)acetamide;hydrochloride
CID 3060147
2-(ethylamino)-N-(2-phenoxyethyl)acetamide
CID 60672813
2-(4-methoxyphenoxy)-N-(2-phenoxyethyl)acetamide
CID 2265793
4-hydroxy-N-(2-phenoxyethyl)pentanamide
CID 79191898
N-[2-(4-methoxyphenoxy)ethyl]-2-phenoxyacetamide
CID 17468348
2-[2-oxo-2-(2-phenoxyethylamino)ethoxy]acetate
CID 7322054
3-methylsulfanyl-N-(2-phenoxyethyl)propanamide
CID 112794610
2-[1-(aminomethyl)cyclohexyl]-N-(2-phenoxyethyl)acetamide
CID 104678055
2-amino-N-(2-phenoxyethyl)propanamide;hydrochloride
CID 119268582

Frequently Asked Questions

What is the IUPAC name of [1-amino-3-oxo-3-(2-phenoxyethylamino)propylidene]-hydroxyazanium?
The IUPAC name of [1-amino-3-oxo-3-(2-phenoxyethylamino)propylidene]-hydroxyazanium (CID 2230159) is [1-amino-3-oxo-3-(2-phenoxyethylamino)propylidene]-hydroxyazanium.
What is the SMILES notation for [1-amino-3-oxo-3-(2-phenoxyethylamino)propylidene]-hydroxyazanium?
The canonical SMILES for [1-amino-3-oxo-3-(2-phenoxyethylamino)propylidene]-hydroxyazanium is NC(CC(=O)NCCOc1ccccc1)=[NH+]O.
What is the InChIKey of [1-amino-3-oxo-3-(2-phenoxyethylamino)propylidene]-hydroxyazanium?
The InChIKey is JPXGWPGBVJTBLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15N3O3/c12-10(14-16)8-11(15)13-6-7-17-9-4-2-1-3-5-9/h1-5,16H,6-8H2,(H2,12,14)(H,13,15)/p+1.
What are the key properties of [1-amino-3-oxo-3-(2-phenoxyethylamino)propylidene]-hydroxyazanium?
[1-amino-3-oxo-3-(2-phenoxyethylamino)propylidene]-hydroxyazanium has a molecular weight of 238.27 g/mol, XLogP of -1.60, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-3-oxo-3-(2-phenoxyethylamino)propylidene]-hydroxyazanium is sourced from PubChem (CID 2230159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).