2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[1-(oxolan-3-yl)ethyl]butanamide

C12H23N3O3 — CID 104876980

IUPAC2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[1-(oxolan-3-yl)ethyl]butanamide
SMILESCC(C)C(C(=O)NC(C)C1CCOC1)C(N)=NO
InChIInChI=1S/C12H23N3O3/c1-7(2)10(11(13)15-17)12(16)14-8(3)9-4-5-18-6-9/h7-10,17H,4-6H2,1-3H3,(H2,13,15)(H,14,16)
InChIKeyYRCDSPURVVHSIZ-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.55
Rot. Bonds5

About 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[1-(oxolan-3-yl)ethyl]butanamide

2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[1-(oxolan-3-yl)ethyl]butanamide (PubChem CID 104876980) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[1-(oxolan-3-yl)ethyl]butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[1-(oxolan-3-yl)ethyl]butanamide
PubChem CID104876980
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[1-(oxolan-3-yl)ethyl]butanamide
SMILESCC(C)C(C(=O)NC(C)C1CCOC1)C(N)=NO
InChIInChI=1S/C12H23N3O3/c1-7(2)10(11(13)15-17)12(16)14-8(3)9-4-5-18-6-9/h7-10,17H,4-6H2,1-3H3,(H2,13,15)(H,14,16)
InChIKeyYRCDSPURVVHSIZ-UHFFFAOYSA-N
XLogP0.55
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 ≤ 50.55
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-amino-3-methyl-N-[1-(oxolan-3-yl)ethyl]butanamide
CID 115868590
2-methoxy-N-[1-(oxolan-3-yl)ethyl]propanamide
CID 115648955
2-amino-N-[1-(oxolan-3-yl)ethyl]acetamide
CID 115734721
3-methyl-2-[1-(oxolan-3-yl)ethylamino]butanamide
CID 103707651
N-(1-cyclohexylpropyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76943287
N'-hydroxy-2-[1-(oxolan-3-yl)ethylamino]ethanimidamide
CID 104876942
2-hydroxy-2-methyl-N-[1-(oxolan-3-yl)ethyl]propanamide
CID 103430535
methyl 2-[1-(oxolan-3-yl)ethylamino]propanoate
CID 115660027
N-cyclohexyl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925273
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(4-methylcyclohexyl)butanamide
CID 76924598
2-amino-2-cyclopropyl-N-[1-(oxolan-3-yl)ethyl]propanamide
CID 115753126
(2S)-4-hydroxy-2-[1-(oxolan-3-yl)ethylcarbamoylamino]butanoic acid
CID 107829262

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[1-(oxolan-3-yl)ethyl]butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[1-(oxolan-3-yl)ethyl]butanamide (CID 104876980) is 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[1-(oxolan-3-yl)ethyl]butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[1-(oxolan-3-yl)ethyl]butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[1-(oxolan-3-yl)ethyl]butanamide is CC(C)C(C(=O)NC(C)C1CCOC1)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[1-(oxolan-3-yl)ethyl]butanamide?
The InChIKey is YRCDSPURVVHSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-7(2)10(11(13)15-17)12(16)14-8(3)9-4-5-18-6-9/h7-10,17H,4-6H2,1-3H3,(H2,13,15)(H,14,16).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[1-(oxolan-3-yl)ethyl]butanamide?
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[1-(oxolan-3-yl)ethyl]butanamide has a molecular weight of 257.33 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[1-(oxolan-3-yl)ethyl]butanamide is sourced from PubChem (CID 104876980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).