1-[1-(N'-hydroxycarbamimidoyl)piperidin-4-yl]ethyl acetate

C10H19N3O3 — CID 174498057

IUPAC1-[1-(N'-hydroxycarbamimidoyl)piperidin-4-yl]ethyl acetate
SMILESCC(=O)OC(C)C1CCN(C(N)=NO)CC1
InChIInChI=1S/C10H19N3O3/c1-7(16-8(2)14)9-3-5-13(6-4-9)10(11)12-15/h7,9,15H,3-6H2,1-2H3,(H2,11,12)
InChIKeyMIJAMWCKNORNID-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.35
Rot. Bonds2

About 1-[1-(N'-hydroxycarbamimidoyl)piperidin-4-yl]ethyl acetate

1-[1-(N'-hydroxycarbamimidoyl)piperidin-4-yl]ethyl acetate (PubChem CID 174498057) has the molecular formula C10H19N3O3 and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-[1-(N'-hydroxycarbamimidoyl)piperidin-4-yl]ethyl acetate.

Molecular Properties

Compound Name1-[1-(N'-hydroxycarbamimidoyl)piperidin-4-yl]ethyl acetate
PubChem CID174498057
Molecular FormulaC10H19N3O3
Molecular Weight229.28 g/mol
Exact Mass229.14
IUPAC Name1-[1-(N'-hydroxycarbamimidoyl)piperidin-4-yl]ethyl acetate
SMILESCC(=O)OC(C)C1CCN(C(N)=NO)CC1
InChIInChI=1S/C10H19N3O3/c1-7(16-8(2)14)9-3-5-13(6-4-9)10(11)12-15/h7,9,15H,3-6H2,1-2H3,(H2,11,12)
InChIKeyMIJAMWCKNORNID-UHFFFAOYSA-N
XLogP0.35
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.35
H-Bond Donors ≤ 52
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 1-[1-(N'-hydroxycarbamimidoyl)piperidin-4-yl]ethyl acetate?
The IUPAC name of 1-[1-(N'-hydroxycarbamimidoyl)piperidin-4-yl]ethyl acetate (CID 174498057) is 1-[1-(N'-hydroxycarbamimidoyl)piperidin-4-yl]ethyl acetate.
What is the SMILES notation for 1-[1-(N'-hydroxycarbamimidoyl)piperidin-4-yl]ethyl acetate?
The canonical SMILES for 1-[1-(N'-hydroxycarbamimidoyl)piperidin-4-yl]ethyl acetate is CC(=O)OC(C)C1CCN(C(N)=NO)CC1.
What is the InChIKey of 1-[1-(N'-hydroxycarbamimidoyl)piperidin-4-yl]ethyl acetate?
The InChIKey is MIJAMWCKNORNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O3/c1-7(16-8(2)14)9-3-5-13(6-4-9)10(11)12-15/h7,9,15H,3-6H2,1-2H3,(H2,11,12).
What are the key properties of 1-[1-(N'-hydroxycarbamimidoyl)piperidin-4-yl]ethyl acetate?
1-[1-(N'-hydroxycarbamimidoyl)piperidin-4-yl]ethyl acetate has a molecular weight of 229.28 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(N'-hydroxycarbamimidoyl)piperidin-4-yl]ethyl acetate is sourced from PubChem (CID 174498057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).