2-[(3-amino-3-hydroxyiminopropyl)amino]propanamide

C6H14N4O2 — CID 77029017

IUPAC2-[(3-amino-3-hydroxyiminopropyl)amino]propanamide
SMILESCC(NCCC(N)=NO)C(N)=O
InChIInChI=1S/C6H14N4O2/c1-4(6(8)11)9-3-2-5(7)10-12/h4,9,12H,2-3H2,1H3,(H2,7,10)(H2,8,11)
InChIKeyATKSLMPWIVDRSL-UHFFFAOYSA-N
MW174.20 g/mol
LogP-1.41
Rot. Bonds5

About 2-[(3-amino-3-hydroxyiminopropyl)amino]propanamide

2-[(3-amino-3-hydroxyiminopropyl)amino]propanamide (PubChem CID 77029017) has the molecular formula C6H14N4O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is 2-[(3-amino-3-hydroxyiminopropyl)amino]propanamide.

Molecular Properties

Compound Name2-[(3-amino-3-hydroxyiminopropyl)amino]propanamide
PubChem CID77029017
Molecular FormulaC6H14N4O2
Molecular Weight174.20 g/mol
Exact Mass174.11
IUPAC Name2-[(3-amino-3-hydroxyiminopropyl)amino]propanamide
SMILESCC(NCCC(N)=NO)C(N)=O
InChIInChI=1S/C6H14N4O2/c1-4(6(8)11)9-3-2-5(7)10-12/h4,9,12H,2-3H2,1H3,(H2,7,10)(H2,8,11)
InChIKeyATKSLMPWIVDRSL-UHFFFAOYSA-N
XLogP-1.41
TPSA113.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-1.41
H-Bond Donors ≤ 54
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 2-[(3-amino-3-hydroxyiminopropyl)amino]propanamide?
The IUPAC name of 2-[(3-amino-3-hydroxyiminopropyl)amino]propanamide (CID 77029017) is 2-[(3-amino-3-hydroxyiminopropyl)amino]propanamide.
What is the SMILES notation for 2-[(3-amino-3-hydroxyiminopropyl)amino]propanamide?
The canonical SMILES for 2-[(3-amino-3-hydroxyiminopropyl)amino]propanamide is CC(NCCC(N)=NO)C(N)=O.
What is the InChIKey of 2-[(3-amino-3-hydroxyiminopropyl)amino]propanamide?
The InChIKey is ATKSLMPWIVDRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N4O2/c1-4(6(8)11)9-3-2-5(7)10-12/h4,9,12H,2-3H2,1H3,(H2,7,10)(H2,8,11).
What are the key properties of 2-[(3-amino-3-hydroxyiminopropyl)amino]propanamide?
2-[(3-amino-3-hydroxyiminopropyl)amino]propanamide has a molecular weight of 174.20 g/mol, XLogP of -1.41, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-3-hydroxyiminopropyl)amino]propanamide is sourced from PubChem (CID 77029017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).