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

C10H21N3O4 — CID 76923603

IUPAC2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylbutanamide
SMILESCCC(C(=O)N(C)CC(O)COC)C(N)=NO
InChIInChI=1S/C10H21N3O4/c1-4-8(9(11)12-16)10(15)13(2)5-7(14)6-17-3/h7-8,14,16H,4-6H2,1-3H3,(H2,11,12)
InChIKeyTWZQIOXTUYJKIN-UHFFFAOYSA-N
MW247.29 g/mol
LogP-0.78
Rot. Bonds7

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

2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylbutanamide (PubChem CID 76923603) has the molecular formula C10H21N3O4 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylbutanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylbutanamide
PubChem CID76923603
Molecular FormulaC10H21N3O4
Molecular Weight247.29 g/mol
Exact Mass247.15
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylbutanamide
SMILESCCC(C(=O)N(C)CC(O)COC)C(N)=NO
InChIInChI=1S/C10H21N3O4/c1-4-8(9(11)12-16)10(15)13(2)5-7(14)6-17-3/h7-8,14,16H,4-6H2,1-3H3,(H2,11,12)
InChIKeyTWZQIOXTUYJKIN-UHFFFAOYSA-N
XLogP-0.78
TPSA108.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 5-0.78
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-methylbutanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylbutanamide (CID 76923603) is 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylbutanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylbutanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylbutanamide is CCC(C(=O)N(C)CC(O)COC)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylbutanamide?
The InChIKey is TWZQIOXTUYJKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O4/c1-4-8(9(11)12-16)10(15)13(2)5-7(14)6-17-3/h7-8,14,16H,4-6H2,1-3H3,(H2,11,12).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylbutanamide?
2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylbutanamide has a molecular weight of 247.29 g/mol, XLogP of -0.78, 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-methylbutanamide is sourced from PubChem (CID 76923603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).