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

C12H23N3O3 — CID 82749018

IUPAC2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methyloxolan-3-yl)pentanamide
SMILESCCCC(C(=O)N(C)C1CCOC1C)C(N)=NO
InChIInChI=1S/C12H23N3O3/c1-4-5-9(11(13)14-17)12(16)15(3)10-6-7-18-8(10)2/h8-10,17H,4-7H2,1-3H3,(H2,13,14)
InChIKeyAIBHUWSJMOUDAS-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.78
Rot. Bonds5

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

2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methyloxolan-3-yl)pentanamide (PubChem CID 82749018) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methyloxolan-3-yl)pentanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methyloxolan-3-yl)pentanamide
PubChem CID82749018
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methyloxolan-3-yl)pentanamide
SMILESCCCC(C(=O)N(C)C1CCOC1C)C(N)=NO
InChIInChI=1S/C12H23N3O3/c1-4-5-9(11(13)14-17)12(16)15(3)10-6-7-18-8(10)2/h8-10,17H,4-7H2,1-3H3,(H2,13,14)
InChIKeyAIBHUWSJMOUDAS-UHFFFAOYSA-N
XLogP0.78
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.78
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)pentanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methyloxolan-3-yl)pentanamide (CID 82749018) is 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methyloxolan-3-yl)pentanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methyloxolan-3-yl)pentanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methyloxolan-3-yl)pentanamide is CCCC(C(=O)N(C)C1CCOC1C)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methyloxolan-3-yl)pentanamide?
The InChIKey is AIBHUWSJMOUDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-4-5-9(11(13)14-17)12(16)15(3)10-6-7-18-8(10)2/h8-10,17H,4-7H2,1-3H3,(H2,13,14).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methyloxolan-3-yl)pentanamide?
2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methyloxolan-3-yl)pentanamide has a molecular weight of 257.33 g/mol, XLogP of 0.78, 5 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)pentanamide is sourced from PubChem (CID 82749018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).