2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxypropyl)-N-methylbutanamide

C9H19N3O3 — CID 76940126

IUPAC2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxypropyl)-N-methylbutanamide
SMILESCCC(C(=O)N(C)CC(C)O)C(N)=NO
InChIInChI=1S/C9H19N3O3/c1-4-7(8(10)11-15)9(14)12(3)5-6(2)13/h6-7,13,15H,4-5H2,1-3H3,(H2,10,11)
InChIKeyRMBGYIIHWFNGOE-UHFFFAOYSA-N
MW217.27 g/mol
LogP-0.40
Rot. Bonds5

About 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxypropyl)-N-methylbutanamide

2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxypropyl)-N-methylbutanamide (PubChem CID 76940126) has the molecular formula C9H19N3O3 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxypropyl)-N-methylbutanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxypropyl)-N-methylbutanamide
PubChem CID76940126
Molecular FormulaC9H19N3O3
Molecular Weight217.27 g/mol
Exact Mass217.14
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxypropyl)-N-methylbutanamide
SMILESCCC(C(=O)N(C)CC(C)O)C(N)=NO
InChIInChI=1S/C9H19N3O3/c1-4-7(8(10)11-15)9(14)12(3)5-6(2)13/h6-7,13,15H,4-5H2,1-3H3,(H2,10,11)
InChIKeyRMBGYIIHWFNGOE-UHFFFAOYSA-N
XLogP-0.40
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 5-0.40
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 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxypropyl)-N-methylbutanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxypropyl)-N-methylbutanamide (CID 76940126) is 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxypropyl)-N-methylbutanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxypropyl)-N-methylbutanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxypropyl)-N-methylbutanamide is CCC(C(=O)N(C)CC(C)O)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxypropyl)-N-methylbutanamide?
The InChIKey is RMBGYIIHWFNGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O3/c1-4-7(8(10)11-15)9(14)12(3)5-6(2)13/h6-7,13,15H,4-5H2,1-3H3,(H2,10,11).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxypropyl)-N-methylbutanamide?
2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxypropyl)-N-methylbutanamide has a molecular weight of 217.27 g/mol, XLogP of -0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxypropyl)-N-methylbutanamide is sourced from PubChem (CID 76940126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).