N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2-methoxyacetamide

C9H19N3O3 — CID 61278178

IUPACN-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2-methoxyacetamide
SMILESCCC(CC)(NC(=O)COC)C(N)=NO
InChIInChI=1S/C9H19N3O3/c1-4-9(5-2,8(10)12-14)11-7(13)6-15-3/h14H,4-6H2,1-3H3,(H2,10,12)(H,11,13)
InChIKeyZXKUWVCOOUJOAV-UHFFFAOYSA-N
MW217.27 g/mol
LogP0.05
Rot. Bonds6

About N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2-methoxyacetamide

N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2-methoxyacetamide (PubChem CID 61278178) has the molecular formula C9H19N3O3 and a molecular weight of 217.27 g/mol. Its IUPAC name is N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2-methoxyacetamide
PubChem CID61278178
Molecular FormulaC9H19N3O3
Molecular Weight217.27 g/mol
Exact Mass217.14
IUPAC NameN-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2-methoxyacetamide
SMILESCCC(CC)(NC(=O)COC)C(N)=NO
InChIInChI=1S/C9H19N3O3/c1-4-9(5-2,8(10)12-14)11-7(13)6-15-3/h14H,4-6H2,1-3H3,(H2,10,12)(H,11,13)
InChIKeyZXKUWVCOOUJOAV-UHFFFAOYSA-N
XLogP0.05
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 50.05
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 N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2-methoxyacetamide?
The IUPAC name of N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2-methoxyacetamide (CID 61278178) is N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2-methoxyacetamide?
The canonical SMILES for N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2-methoxyacetamide is CCC(CC)(NC(=O)COC)C(N)=NO.
What is the InChIKey of N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2-methoxyacetamide?
The InChIKey is ZXKUWVCOOUJOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O3/c1-4-9(5-2,8(10)12-14)11-7(13)6-15-3/h14H,4-6H2,1-3H3,(H2,10,12)(H,11,13).
What are the key properties of N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2-methoxyacetamide?
N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2-methoxyacetamide has a molecular weight of 217.27 g/mol, XLogP of 0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-2-methoxyacetamide is sourced from PubChem (CID 61278178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).