2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(3-methyloxan-4-yl)butanamide

C12H23N3O3 — CID 114241336

IUPAC2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(3-methyloxan-4-yl)butanamide
SMILESCCC(C)(C(=O)NC1CCOCC1C)C(N)=NO
InChIInChI=1S/C12H23N3O3/c1-4-12(3,10(13)15-17)11(16)14-9-5-6-18-7-8(9)2/h8-9,17H,4-7H2,1-3H3,(H2,13,15)(H,14,16)
InChIKeyDEDACUXWMKOADM-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.69
Rot. Bonds4

About 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(3-methyloxan-4-yl)butanamide

2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(3-methyloxan-4-yl)butanamide (PubChem CID 114241336) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(3-methyloxan-4-yl)butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(3-methyloxan-4-yl)butanamide
PubChem CID114241336
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(3-methyloxan-4-yl)butanamide
SMILESCCC(C)(C(=O)NC1CCOCC1C)C(N)=NO
InChIInChI=1S/C12H23N3O3/c1-4-12(3,10(13)15-17)11(16)14-9-5-6-18-7-8(9)2/h8-9,17H,4-7H2,1-3H3,(H2,13,15)(H,14,16)
InChIKeyDEDACUXWMKOADM-UHFFFAOYSA-N
XLogP0.69
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
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

2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(oxan-3-ylmethyl)butanamide
CID 113270817
N-(4,4-dimethylcyclohexyl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide
CID 114293033
N-(2,2-dimethyloxan-4-yl)-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide
CID 83028690
2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[(2-methylcyclopentyl)methyl]butanamide
CID 107420162
2-amino-2-methyl-N-(4-methyloxolan-3-yl)butanamide
CID 164659168
2-[(3-methyloxan-4-yl)amino]acetamide
CID 130173773
2-carbamothioyl-2-methyl-N-(2-methylcycloheptyl)butanamide
CID 113270686
(2S)-2-amino-N-(3-methyloxan-4-yl)propanamide
CID 130491694
3-amino-3-hydroxyimino-2,2-dimethyl-N-(oxolan-3-ylmethyl)propanamide
CID 76950134
3-amino-3-hydroxyimino-2,2-dimethyl-N-(2-methylcyclopropyl)propanamide
CID 76943298
2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[(4-methylmorpholin-2-yl)methyl]butanamide
CID 114293087
1-(3-amino-3-hydroxyimino-2,2-dimethylpropyl)-3-(oxolan-3-yl)urea
CID 104873824

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(3-methyloxan-4-yl)butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(3-methyloxan-4-yl)butanamide (CID 114241336) is 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(3-methyloxan-4-yl)butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(3-methyloxan-4-yl)butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(3-methyloxan-4-yl)butanamide is CCC(C)(C(=O)NC1CCOCC1C)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(3-methyloxan-4-yl)butanamide?
The InChIKey is DEDACUXWMKOADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-4-12(3,10(13)15-17)11(16)14-9-5-6-18-7-8(9)2/h8-9,17H,4-7H2,1-3H3,(H2,13,15)(H,14,16).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(3-methyloxan-4-yl)butanamide?
2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(3-methyloxan-4-yl)butanamide has a molecular weight of 257.33 g/mol, XLogP of 0.69, 4 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-(3-methyloxan-4-yl)butanamide is sourced from PubChem (CID 114241336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).