2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methyloxolan-3-yl)butanamide

C11H21N3O3 — CID 82749456

IUPAC2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methyloxolan-3-yl)butanamide
SMILESCCC(C(=O)N(C)C1CCOC1C)C(N)=NO
InChIInChI=1S/C11H21N3O3/c1-4-8(10(12)13-16)11(15)14(3)9-5-6-17-7(9)2/h7-9,16H,4-6H2,1-3H3,(H2,12,13)
InChIKeyICOCHQAYUMNYLY-UHFFFAOYSA-N
MW243.31 g/mol
LogP0.39
Rot. Bonds4

About 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methyloxolan-3-yl)butanamide

2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methyloxolan-3-yl)butanamide (PubChem CID 82749456) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methyloxolan-3-yl)butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methyloxolan-3-yl)butanamide
PubChem CID82749456
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methyloxolan-3-yl)butanamide
SMILESCCC(C(=O)N(C)C1CCOC1C)C(N)=NO
InChIInChI=1S/C11H21N3O3/c1-4-8(10(12)13-16)11(15)14(3)9-5-6-17-7(9)2/h7-9,16H,4-6H2,1-3H3,(H2,12,13)
InChIKeyICOCHQAYUMNYLY-UHFFFAOYSA-N
XLogP0.39
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 50.39
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 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methyloxolan-3-yl)butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methyloxolan-3-yl)butanamide (CID 82749456) is 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methyloxolan-3-yl)butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methyloxolan-3-yl)butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methyloxolan-3-yl)butanamide is CCC(C(=O)N(C)C1CCOC1C)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methyloxolan-3-yl)butanamide?
The InChIKey is ICOCHQAYUMNYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3/c1-4-8(10(12)13-16)11(15)14(3)9-5-6-17-7(9)2/h7-9,16H,4-6H2,1-3H3,(H2,12,13).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methyloxolan-3-yl)butanamide?
2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methyloxolan-3-yl)butanamide has a molecular weight of 243.31 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methyloxolan-3-yl)butanamide is sourced from PubChem (CID 82749456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).