2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylbutanamide

C11H23N3O4 — CID 76923647

IUPAC2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylbutanamide
SMILESCOCC(O)CN(C)C(=O)C(C(N)=NO)C(C)C
InChIInChI=1S/C11H23N3O4/c1-7(2)9(10(12)13-17)11(16)14(3)5-8(15)6-18-4/h7-9,15,17H,5-6H2,1-4H3,(H2,12,13)
InChIKeyHTGHZANUBPKKEC-UHFFFAOYSA-N
MW261.32 g/mol
LogP-0.53
Rot. Bonds7

About 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylbutanamide

2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylbutanamide (PubChem CID 76923647) has the molecular formula C11H23N3O4 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylbutanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylbutanamide
PubChem CID76923647
Molecular FormulaC11H23N3O4
Molecular Weight261.32 g/mol
Exact Mass261.17
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylbutanamide
SMILESCOCC(O)CN(C)C(=O)C(C(N)=NO)C(C)C
InChIInChI=1S/C11H23N3O4/c1-7(2)9(10(12)13-17)11(16)14(3)5-8(15)6-18-4/h7-9,15,17H,5-6H2,1-4H3,(H2,12,13)
InChIKeyHTGHZANUBPKKEC-UHFFFAOYSA-N
XLogP-0.53
TPSA108.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 5-0.53
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-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylbutanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylbutanamide (CID 76923647) is 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylbutanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylbutanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylbutanamide is COCC(O)CN(C)C(=O)C(C(N)=NO)C(C)C.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylbutanamide?
The InChIKey is HTGHZANUBPKKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O4/c1-7(2)9(10(12)13-17)11(16)14(3)5-8(15)6-18-4/h7-9,15,17H,5-6H2,1-4H3,(H2,12,13).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylbutanamide?
2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylbutanamide has a molecular weight of 261.32 g/mol, XLogP of -0.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylbutanamide is sourced from PubChem (CID 76923647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).