N'-(cyanomethyl)-N-(3-hydroxy-4-methoxybutyl)oxamide

C9H15N3O4 — CID 106247858

IUPACN'-(cyanomethyl)-N-(3-hydroxy-4-methoxybutyl)oxamide
SMILESCOCC(O)CCNC(=O)C(=O)NCC#N
InChIInChI=1S/C9H15N3O4/c1-16-6-7(13)2-4-11-8(14)9(15)12-5-3-10/h7,13H,2,4-6H2,1H3,(H,11,14)(H,12,15)
InChIKeyYRMUFZIIEBTUOM-UHFFFAOYSA-N
MW229.24 g/mol
LogP-1.86
Rot. Bonds6

About N'-(cyanomethyl)-N-(3-hydroxy-4-methoxybutyl)oxamide

N'-(cyanomethyl)-N-(3-hydroxy-4-methoxybutyl)oxamide (PubChem CID 106247858) has the molecular formula C9H15N3O4 and a molecular weight of 229.24 g/mol. Its IUPAC name is N'-(cyanomethyl)-N-(3-hydroxy-4-methoxybutyl)oxamide.

Molecular Properties

Compound NameN'-(cyanomethyl)-N-(3-hydroxy-4-methoxybutyl)oxamide
PubChem CID106247858
Molecular FormulaC9H15N3O4
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC NameN'-(cyanomethyl)-N-(3-hydroxy-4-methoxybutyl)oxamide
SMILESCOCC(O)CCNC(=O)C(=O)NCC#N
InChIInChI=1S/C9H15N3O4/c1-16-6-7(13)2-4-11-8(14)9(15)12-5-3-10/h7,13H,2,4-6H2,1H3,(H,11,14)(H,12,15)
InChIKeyYRMUFZIIEBTUOM-UHFFFAOYSA-N
XLogP-1.86
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-hydroxy-4-methoxybutyl)pentanamide
CID 103877026
4-hydroxy-N-(3-hydroxy-4-methoxybutyl)pentanamide
CID 106248553
N'-(cyanomethyl)-N-[3-(2-methylpropoxy)propyl]oxamide
CID 114097982
2-cyano-N-(3-hydroxy-4-methoxybutyl)-2-phenylacetamide
CID 106247860
2-hydroxyethyl N-(3-hydroxy-4-methoxybutyl)carbamate
CID 106248555
N-(cyanomethyl)-N'-(1-methoxy-3-methylbutan-2-yl)oxamide
CID 65049361
(2S)-2-amino-N-(3-hydroxy-4-methoxybutyl)hexanamide
CID 103951121
2-[[(3-hydroxy-4-methoxybutyl)amino]methyl]prop-2-enoic acid
CID 106248282
3-cyano-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 103876697
2-(aminomethyl)-N-(3-hydroxy-4-methoxybutyl)-2-methylbutanamide
CID 106247571
2-cyclopropyl-N-(3-hydroxy-4-methoxybutyl)propanamide
CID 103877567
2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 106243310

Frequently Asked Questions

What is the IUPAC name of N'-(cyanomethyl)-N-(3-hydroxy-4-methoxybutyl)oxamide?
The IUPAC name of N'-(cyanomethyl)-N-(3-hydroxy-4-methoxybutyl)oxamide (CID 106247858) is N'-(cyanomethyl)-N-(3-hydroxy-4-methoxybutyl)oxamide.
What is the SMILES notation for N'-(cyanomethyl)-N-(3-hydroxy-4-methoxybutyl)oxamide?
The canonical SMILES for N'-(cyanomethyl)-N-(3-hydroxy-4-methoxybutyl)oxamide is COCC(O)CCNC(=O)C(=O)NCC#N.
What is the InChIKey of N'-(cyanomethyl)-N-(3-hydroxy-4-methoxybutyl)oxamide?
The InChIKey is YRMUFZIIEBTUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4/c1-16-6-7(13)2-4-11-8(14)9(15)12-5-3-10/h7,13H,2,4-6H2,1H3,(H,11,14)(H,12,15).
What are the key properties of N'-(cyanomethyl)-N-(3-hydroxy-4-methoxybutyl)oxamide?
N'-(cyanomethyl)-N-(3-hydroxy-4-methoxybutyl)oxamide has a molecular weight of 229.24 g/mol, XLogP of -1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(cyanomethyl)-N-(3-hydroxy-4-methoxybutyl)oxamide is sourced from PubChem (CID 106247858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).