2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(oxan-3-ylmethyl)butanamide

C12H23N3O3 — CID 113270817

IUPAC2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(oxan-3-ylmethyl)butanamide
SMILESCCC(C)(C(=O)NCC1CCCOC1)C(N)=NO
InChIInChI=1S/C12H23N3O3/c1-3-12(2,10(13)15-17)11(16)14-7-9-5-4-6-18-8-9/h9,17H,3-8H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyOWLJRNZMWKLCEK-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.69
Rot. Bonds5

About 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(oxan-3-ylmethyl)butanamide

2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(oxan-3-ylmethyl)butanamide (PubChem CID 113270817) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(oxan-3-ylmethyl)butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(oxan-3-ylmethyl)butanamide
PubChem CID113270817
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(oxan-3-ylmethyl)butanamide
SMILESCCC(C)(C(=O)NCC1CCCOC1)C(N)=NO
InChIInChI=1S/C12H23N3O3/c1-3-12(2,10(13)15-17)11(16)14-7-9-5-4-6-18-8-9/h9,17H,3-8H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyOWLJRNZMWKLCEK-UHFFFAOYSA-N
XLogP0.69
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.69
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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Related Compounds

3-amino-3-hydroxyimino-2,2-dimethyl-N-(oxolan-3-ylmethyl)propanamide
CID 76950134
2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[(2-methylcyclopentyl)methyl]butanamide
CID 107420162
2,2-dimethyl-3-(oxan-3-ylmethylamino)-3-oxopropanoic acid
CID 82821482
3-amino-3-hydroxyimino-N-(oxan-3-ylmethyl)propanamide
CID 76927279
2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(3-methyloxan-4-yl)butanamide
CID 114241336
2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[(4-methylmorpholin-2-yl)methyl]butanamide
CID 114293087
2-amino-2-methyl-N-(oxolan-3-ylmethyl)butanamide
CID 79797743
3-amino-N-(cyclopentylmethyl)-3-hydroxyimino-2,2-dimethylpropanamide
CID 76919874
3-amino-3-hydroxyimino-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide
CID 76951227
3-amino-N-(cyclohexylmethyl)-3-hydroxyimino-2,2-dimethylpropanamide
CID 76920074
tert-butyl N-(oxan-3-ylmethyl)carbamate
CID 63788882
1-methyl-3-(oxan-3-ylmethyl)urea
CID 115588448

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(oxan-3-ylmethyl)butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(oxan-3-ylmethyl)butanamide (CID 113270817) is 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(oxan-3-ylmethyl)butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(oxan-3-ylmethyl)butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(oxan-3-ylmethyl)butanamide is CCC(C)(C(=O)NCC1CCCOC1)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(oxan-3-ylmethyl)butanamide?
The InChIKey is OWLJRNZMWKLCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-3-12(2,10(13)15-17)11(16)14-7-9-5-4-6-18-8-9/h9,17H,3-8H2,1-2H3,(H2,13,15)(H,14,16).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(oxan-3-ylmethyl)butanamide?
2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(oxan-3-ylmethyl)butanamide has a molecular weight of 257.33 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(oxan-3-ylmethyl)butanamide is sourced from PubChem (CID 113270817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).