N-(3-ethoxypropyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide

C12H23N3O4 — CID 76920265

IUPACN-(3-ethoxypropyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
SMILESCCOCCCNC(=O)C1(C(N)=NO)CCOCC1
InChIInChI=1S/C12H23N3O4/c1-2-18-7-3-6-14-11(16)12(10(13)15-17)4-8-19-9-5-12/h17H,2-9H2,1H3,(H2,13,15)(H,14,16)
InChIKeyJJXQXSFJRJFPTK-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.07
Rot. Bonds7

About N-(3-ethoxypropyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide

N-(3-ethoxypropyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide (PubChem CID 76920265) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
PubChem CID76920265
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC NameN-(3-ethoxypropyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
SMILESCCOCCCNC(=O)C1(C(N)=NO)CCOCC1
InChIInChI=1S/C12H23N3O4/c1-2-18-7-3-6-14-11(16)12(10(13)15-17)4-8-19-9-5-12/h17H,2-9H2,1H3,(H2,13,15)(H,14,16)
InChIKeyJJXQXSFJRJFPTK-UHFFFAOYSA-N
XLogP0.07
TPSA106.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.07
H-Bond Donors ≤ 53
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)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920212
4-(N'-hydroxycarbamimidoyl)-N-(oxan-4-ylmethyl)oxane-4-carboxamide
CID 76951306
N-decyl-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide
CID 80593590
N-[2-(ethylsulfamoyl)ethyl]-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 106341731
4-(N'-hydroxycarbamimidoyl)-N-(2-morpholin-4-ylethyl)oxane-4-carboxamide
CID 76920259
4-(N'-hydroxycarbamimidoyl)-N-(1-methoxybutan-2-yl)oxane-4-carboxamide
CID 77035784
1-(N'-hydroxycarbamimidoyl)-N-(5-methylhexyl)cyclopropane-1-carboxamide
CID 115326796
1-(N'-hydroxycarbamimidoyl)-N-[3-[methyl(propan-2-yl)amino]propyl]cyclopropane-1-carboxamide
CID 114139858
1-[(E)-N'-hydroxycarbamimidoyl]-N-(3-phenoxypropyl)cyclopropane-1-carboxamide
CID 80597497
N-tert-butyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920747
1-(N'-hydroxycarbamimidoyl)-N-propylcycloheptane-1-carboxamide
CID 76920116
4-(dimethylaminocarbamoyl)-N'-hydroxyoxane-4-carboximidamide
CID 83023534

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide?
The IUPAC name of N-(3-ethoxypropyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide (CID 76920265) is N-(3-ethoxypropyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide.
What is the SMILES notation for N-(3-ethoxypropyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide?
The canonical SMILES for N-(3-ethoxypropyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide is CCOCCCNC(=O)C1(C(N)=NO)CCOCC1.
What is the InChIKey of N-(3-ethoxypropyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide?
The InChIKey is JJXQXSFJRJFPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-2-18-7-3-6-14-11(16)12(10(13)15-17)4-8-19-9-5-12/h17H,2-9H2,1H3,(H2,13,15)(H,14,16).
What are the key properties of N-(3-ethoxypropyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide?
N-(3-ethoxypropyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide has a molecular weight of 273.33 g/mol, XLogP of 0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide is sourced from PubChem (CID 76920265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).