2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylbutanamide

C12H25N3O4 — CID 76921634

IUPAC2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylbutanamide
SMILESCCC(CC)(C(=O)N(C)CC(O)COC)C(N)=NO
InChIInChI=1S/C12H25N3O4/c1-5-12(6-2,10(13)14-18)11(17)15(3)7-9(16)8-19-4/h9,16,18H,5-8H2,1-4H3,(H2,13,14)
InChIKeyAYWLHMMWVOXONB-UHFFFAOYSA-N
MW275.35 g/mol
LogP0.00
Rot. Bonds8

About 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylbutanamide

2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylbutanamide (PubChem CID 76921634) has the molecular formula C12H25N3O4 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylbutanamide.

Molecular Properties

Compound Name2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylbutanamide
PubChem CID76921634
Molecular FormulaC12H25N3O4
Molecular Weight275.35 g/mol
Exact Mass275.18
IUPAC Name2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylbutanamide
SMILESCCC(CC)(C(=O)N(C)CC(O)COC)C(N)=NO
InChIInChI=1S/C12H25N3O4/c1-5-12(6-2,10(13)14-18)11(17)15(3)7-9(16)8-19-4/h9,16,18H,5-8H2,1-4H3,(H2,13,14)
InChIKeyAYWLHMMWVOXONB-UHFFFAOYSA-N
XLogP0.00
TPSA108.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylbutanamide?
The IUPAC name of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylbutanamide (CID 76921634) is 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylbutanamide.
What is the SMILES notation for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylbutanamide?
The canonical SMILES for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylbutanamide is CCC(CC)(C(=O)N(C)CC(O)COC)C(N)=NO.
What is the InChIKey of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylbutanamide?
The InChIKey is AYWLHMMWVOXONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O4/c1-5-12(6-2,10(13)14-18)11(17)15(3)7-9(16)8-19-4/h9,16,18H,5-8H2,1-4H3,(H2,13,14).
What are the key properties of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylbutanamide?
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylbutanamide has a molecular weight of 275.35 g/mol, XLogP of 0.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylbutanamide is sourced from PubChem (CID 76921634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).