N-(2-acetamidoethyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide

C11H20N4O4 — CID 76920212

IUPACN-(2-acetamidoethyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
SMILESCC(=O)NCCNC(=O)C1(C(N)=NO)CCOCC1
InChIInChI=1S/C11H20N4O4/c1-8(16)13-4-5-14-10(17)11(9(12)15-18)2-6-19-7-3-11/h18H,2-7H2,1H3,(H2,12,15)(H,13,16)(H,14,17)
InChIKeyMBYMLGJFZJRBHK-UHFFFAOYSA-N
MW272.30 g/mol
LogP-1.22
Rot. Bonds5

About N-(2-acetamidoethyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide

N-(2-acetamidoethyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide (PubChem CID 76920212) has the molecular formula C11H20N4O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
PubChem CID76920212
Molecular FormulaC11H20N4O4
Molecular Weight272.30 g/mol
Exact Mass272.15
IUPAC NameN-(2-acetamidoethyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
SMILESCC(=O)NCCNC(=O)C1(C(N)=NO)CCOCC1
InChIInChI=1S/C11H20N4O4/c1-8(16)13-4-5-14-10(17)11(9(12)15-18)2-6-19-7-3-11/h18H,2-7H2,1H3,(H2,12,15)(H,13,16)(H,14,17)
InChIKeyMBYMLGJFZJRBHK-UHFFFAOYSA-N
XLogP-1.22
TPSA126.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76920298
N-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76920211
4-(N'-hydroxycarbamimidoyl)-N-(2-morpholin-4-ylethyl)oxane-4-carboxamide
CID 76920259
N-(3-ethoxypropyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920265
N-[2-(ethylsulfamoyl)ethyl]-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 106341731
N-tert-butyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920747
4-(dimethylaminocarbamoyl)-N'-hydroxyoxane-4-carboximidamide
CID 83023534
4-(N'-hydroxycarbamimidoyl)-N-(oxan-4-ylmethyl)oxane-4-carboxamide
CID 76951306
4-(N'-hydroxycarbamimidoyl)-N-(2-methyl-2-methylsulfanylpropyl)oxane-4-carboxamide
CID 104864549
4-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclobutyl)oxane-4-carboxamide
CID 113485856
4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920789
4-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide
CID 80683846

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide (CID 76920212) is N-(2-acetamidoethyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide is CC(=O)NCCNC(=O)C1(C(N)=NO)CCOCC1.
What is the InChIKey of N-(2-acetamidoethyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide?
The InChIKey is MBYMLGJFZJRBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O4/c1-8(16)13-4-5-14-10(17)11(9(12)15-18)2-6-19-7-3-11/h18H,2-7H2,1H3,(H2,12,15)(H,13,16)(H,14,17).
What are the key properties of N-(2-acetamidoethyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide?
N-(2-acetamidoethyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide has a molecular weight of 272.30 g/mol, XLogP of -1.22, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide is sourced from PubChem (CID 76920212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).