N'-(cyanomethyl)-N-[3-(2-methylpropoxy)propyl]oxamide

C11H19N3O3 — CID 114097982

IUPACN'-(cyanomethyl)-N-[3-(2-methylpropoxy)propyl]oxamide
SMILESCC(C)COCCCNC(=O)C(=O)NCC#N
InChIInChI=1S/C11H19N3O3/c1-9(2)8-17-7-3-5-13-10(15)11(16)14-6-4-12/h9H,3,5-8H2,1-2H3,(H,13,15)(H,14,16)
InChIKeySHXZMDXJLIICMX-UHFFFAOYSA-N
MW241.29 g/mol
LogP-0.19
Rot. Bonds7

About N'-(cyanomethyl)-N-[3-(2-methylpropoxy)propyl]oxamide

N'-(cyanomethyl)-N-[3-(2-methylpropoxy)propyl]oxamide (PubChem CID 114097982) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is N'-(cyanomethyl)-N-[3-(2-methylpropoxy)propyl]oxamide.

Molecular Properties

Compound NameN'-(cyanomethyl)-N-[3-(2-methylpropoxy)propyl]oxamide
PubChem CID114097982
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC NameN'-(cyanomethyl)-N-[3-(2-methylpropoxy)propyl]oxamide
SMILESCC(C)COCCCNC(=O)C(=O)NCC#N
InChIInChI=1S/C11H19N3O3/c1-9(2)8-17-7-3-5-13-10(15)11(16)14-6-4-12/h9H,3,5-8H2,1-2H3,(H,13,15)(H,14,16)
InChIKeySHXZMDXJLIICMX-UHFFFAOYSA-N
XLogP-0.19
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[3-(2-methylpropoxy)propyl]propanamide
CID 60714986
N-[3-(2-methylpropoxy)propyl]propanamide
CID 60705995
2-hydroxy-2-methyl-N-[3-(2-methylpropoxy)propyl]propanamide
CID 104936506
N'-(cyanomethyl)-N-(3-hydroxy-4-methoxybutyl)oxamide
CID 106247858
2-(methylamino)-N-[3-(2-methylpropoxy)propyl]acetamide;hydrochloride
CID 119693610
(2S,3S)-2-amino-3-methyl-N-[3-(2-methylpropoxy)propyl]pentanamide
CID 61155526
N-methyl-N'-[3-(2-methylpropoxy)propyl]pentanediamide
CID 167464495
2-methyl-N-[2-(2-methylpropoxy)ethyl]prop-2-enamide
CID 22336753
N-(cyanomethyl)-N'-(1-methoxy-3-methylbutan-2-yl)oxamide
CID 65049361
3-methyl-3-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid
CID 114098397
2-[3-(2-methylpropoxy)propylamino]-N-(2-methylpropyl)propanamide
CID 103604221
2-methyl-N-[2-(2-methylpropoxy)ethyl]propanamide
CID 115588551

Frequently Asked Questions

What is the IUPAC name of N'-(cyanomethyl)-N-[3-(2-methylpropoxy)propyl]oxamide?
The IUPAC name of N'-(cyanomethyl)-N-[3-(2-methylpropoxy)propyl]oxamide (CID 114097982) is N'-(cyanomethyl)-N-[3-(2-methylpropoxy)propyl]oxamide.
What is the SMILES notation for N'-(cyanomethyl)-N-[3-(2-methylpropoxy)propyl]oxamide?
The canonical SMILES for N'-(cyanomethyl)-N-[3-(2-methylpropoxy)propyl]oxamide is CC(C)COCCCNC(=O)C(=O)NCC#N.
What is the InChIKey of N'-(cyanomethyl)-N-[3-(2-methylpropoxy)propyl]oxamide?
The InChIKey is SHXZMDXJLIICMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-9(2)8-17-7-3-5-13-10(15)11(16)14-6-4-12/h9H,3,5-8H2,1-2H3,(H,13,15)(H,14,16).
What are the key properties of N'-(cyanomethyl)-N-[3-(2-methylpropoxy)propyl]oxamide?
N'-(cyanomethyl)-N-[3-(2-methylpropoxy)propyl]oxamide has a molecular weight of 241.29 g/mol, XLogP of -0.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(cyanomethyl)-N-[3-(2-methylpropoxy)propyl]oxamide is sourced from PubChem (CID 114097982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).