3-amino-N-butyl-N-(2-hydroxyethyl)-3-hydroxyiminopropanamide

C9H19N3O3 — CID 55032143

IUPAC3-amino-N-butyl-N-(2-hydroxyethyl)-3-hydroxyiminopropanamide
SMILESCCCCN(CCO)C(=O)CC(N)=NO
InChIInChI=1S/C9H19N3O3/c1-2-3-4-12(5-6-13)9(14)7-8(10)11-15/h13,15H,2-7H2,1H3,(H2,10,11)
InChIKeyXBQCHODRYIFOPC-UHFFFAOYSA-N
MW217.27 g/mol
LogP-0.26
Rot. Bonds7

About 3-amino-N-butyl-N-(2-hydroxyethyl)-3-hydroxyiminopropanamide

3-amino-N-butyl-N-(2-hydroxyethyl)-3-hydroxyiminopropanamide (PubChem CID 55032143) has the molecular formula C9H19N3O3 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-amino-N-butyl-N-(2-hydroxyethyl)-3-hydroxyiminopropanamide.

Molecular Properties

Compound Name3-amino-N-butyl-N-(2-hydroxyethyl)-3-hydroxyiminopropanamide
PubChem CID55032143
Molecular FormulaC9H19N3O3
Molecular Weight217.27 g/mol
Exact Mass217.14
IUPAC Name3-amino-N-butyl-N-(2-hydroxyethyl)-3-hydroxyiminopropanamide
SMILESCCCCN(CCO)C(=O)CC(N)=NO
InChIInChI=1S/C9H19N3O3/c1-2-3-4-12(5-6-13)9(14)7-8(10)11-15/h13,15H,2-7H2,1H3,(H2,10,11)
InChIKeyXBQCHODRYIFOPC-UHFFFAOYSA-N
XLogP-0.26
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-butyl-N-(2-hydroxyethyl)-3-hydroxyiminopropanamide?
The IUPAC name of 3-amino-N-butyl-N-(2-hydroxyethyl)-3-hydroxyiminopropanamide (CID 55032143) is 3-amino-N-butyl-N-(2-hydroxyethyl)-3-hydroxyiminopropanamide.
What is the SMILES notation for 3-amino-N-butyl-N-(2-hydroxyethyl)-3-hydroxyiminopropanamide?
The canonical SMILES for 3-amino-N-butyl-N-(2-hydroxyethyl)-3-hydroxyiminopropanamide is CCCCN(CCO)C(=O)CC(N)=NO.
What is the InChIKey of 3-amino-N-butyl-N-(2-hydroxyethyl)-3-hydroxyiminopropanamide?
The InChIKey is XBQCHODRYIFOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O3/c1-2-3-4-12(5-6-13)9(14)7-8(10)11-15/h13,15H,2-7H2,1H3,(H2,10,11).
What are the key properties of 3-amino-N-butyl-N-(2-hydroxyethyl)-3-hydroxyiminopropanamide?
3-amino-N-butyl-N-(2-hydroxyethyl)-3-hydroxyiminopropanamide has a molecular weight of 217.27 g/mol, XLogP of -0.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-butyl-N-(2-hydroxyethyl)-3-hydroxyiminopropanamide is sourced from PubChem (CID 55032143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).