N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide

C12H20N4O3 — CID 79238531

IUPACN-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCC(C(=O)NC(C)c1c(C)noc1C)C(N)=NO
InChIInChI=1S/C12H20N4O3/c1-5-9(11(13)15-18)12(17)14-6(2)10-7(3)16-19-8(10)4/h6,9,18H,5H2,1-4H3,(H2,13,15)(H,14,17)
InChIKeyYKLZSJVOSKGBRK-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.24
Rot. Bonds5

About N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide

N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide (PubChem CID 79238531) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide.

Molecular Properties

Compound NameN-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide
PubChem CID79238531
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC NameN-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCC(C(=O)NC(C)c1c(C)noc1C)C(N)=NO
InChIInChI=1S/C12H20N4O3/c1-5-9(11(13)15-18)12(17)14-6(2)10-7(3)16-19-8(10)4/h6,9,18H,5H2,1-4H3,(H2,13,15)(H,14,17)
InChIKeyYKLZSJVOSKGBRK-UHFFFAOYSA-N
XLogP1.24
TPSA113.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2,2-difluoroacetamide
CID 103515802
3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 79242219
2-amino-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methoxypropanamide
CID 81102218
N-butan-2-yl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925722
1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methylurea
CID 115626660
1-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(2S)-1-hydroxybutan-2-yl]urea
CID 99856758
2-cyano-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]pentanamide
CID 79236986
methyl 2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]butanoate
CID 115353489
2-cyano-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methylbutanamide
CID 79236801
2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3,3-dimethylbutanoic acid
CID 116537298
1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(1-hydroxypentan-3-yl)urea
CID 111455508
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 80598910

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide?
The IUPAC name of N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide (CID 79238531) is N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide.
What is the SMILES notation for N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide?
The canonical SMILES for N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide is CCC(C(=O)NC(C)c1c(C)noc1C)C(N)=NO.
What is the InChIKey of N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide?
The InChIKey is YKLZSJVOSKGBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-5-9(11(13)15-18)12(17)14-6(2)10-7(3)16-19-8(10)4/h6,9,18H,5H2,1-4H3,(H2,13,15)(H,14,17).
What are the key properties of N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide?
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide has a molecular weight of 268.32 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide is sourced from PubChem (CID 79238531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).