N-(cyanomethyl)-N'-(1-methoxy-3-methylbutan-2-yl)oxamide

C10H17N3O3 — CID 65049361

IUPACN-(cyanomethyl)-N'-(1-methoxy-3-methylbutan-2-yl)oxamide
SMILESCOCC(NC(=O)C(=O)NCC#N)C(C)C
InChIInChI=1S/C10H17N3O3/c1-7(2)8(6-16-3)13-10(15)9(14)12-5-4-11/h7-8H,5-6H2,1-3H3,(H,12,14)(H,13,15)
InChIKeyMDVPKIVVXCGIHE-UHFFFAOYSA-N
MW227.26 g/mol
LogP-0.59
Rot. Bonds5

About N-(cyanomethyl)-N'-(1-methoxy-3-methylbutan-2-yl)oxamide

N-(cyanomethyl)-N'-(1-methoxy-3-methylbutan-2-yl)oxamide (PubChem CID 65049361) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is N-(cyanomethyl)-N'-(1-methoxy-3-methylbutan-2-yl)oxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N'-(1-methoxy-3-methylbutan-2-yl)oxamide
PubChem CID65049361
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC NameN-(cyanomethyl)-N'-(1-methoxy-3-methylbutan-2-yl)oxamide
SMILESCOCC(NC(=O)C(=O)NCC#N)C(C)C
InChIInChI=1S/C10H17N3O3/c1-7(2)8(6-16-3)13-10(15)9(14)12-5-4-11/h7-8H,5-6H2,1-3H3,(H,12,14)(H,13,15)
InChIKeyMDVPKIVVXCGIHE-UHFFFAOYSA-N
XLogP-0.59
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(1-methoxy-3-methylbutan-2-yl)amino]-2-oxoacetate
CID 65048237
N-[(2S)-1-methoxy-3-methylbutan-2-yl]acetamide
CID 167034901
N-(1-methoxy-3-methylbutan-2-yl)acetamide
CID 65053654
N'-(cyanomethyl)-N-(3-hydroxy-4-methoxybutyl)oxamide
CID 106247858
2-methoxy-N-(1-methoxy-3-methylbutan-2-yl)acetamide
CID 65053483
N'-(cyanomethyl)-N-[3-(2-methylpropoxy)propyl]oxamide
CID 114097982
2-amino-3-methoxy-N-(1-methoxy-3-methylbutan-2-yl)propanamide
CID 81101107
2-methoxy-3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]propanoic acid
CID 106110258
2-amino-N-[2-[(1-methoxy-3-methylbutan-2-yl)amino]-2-oxoethyl]acetamide
CID 65049070
N-(1-methoxy-3-methylbutan-2-yl)-2-propan-2-yloxyacetamide
CID 112692857
1-(2-methoxyethyl)-3-(1-methoxy-3-methylbutan-2-yl)thiourea
CID 115647012
(2S)-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]propanoic acid
CID 65048182

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N'-(1-methoxy-3-methylbutan-2-yl)oxamide?
The IUPAC name of N-(cyanomethyl)-N'-(1-methoxy-3-methylbutan-2-yl)oxamide (CID 65049361) is N-(cyanomethyl)-N'-(1-methoxy-3-methylbutan-2-yl)oxamide.
What is the SMILES notation for N-(cyanomethyl)-N'-(1-methoxy-3-methylbutan-2-yl)oxamide?
The canonical SMILES for N-(cyanomethyl)-N'-(1-methoxy-3-methylbutan-2-yl)oxamide is COCC(NC(=O)C(=O)NCC#N)C(C)C.
What is the InChIKey of N-(cyanomethyl)-N'-(1-methoxy-3-methylbutan-2-yl)oxamide?
The InChIKey is MDVPKIVVXCGIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-7(2)8(6-16-3)13-10(15)9(14)12-5-4-11/h7-8H,5-6H2,1-3H3,(H,12,14)(H,13,15).
What are the key properties of N-(cyanomethyl)-N'-(1-methoxy-3-methylbutan-2-yl)oxamide?
N-(cyanomethyl)-N'-(1-methoxy-3-methylbutan-2-yl)oxamide has a molecular weight of 227.26 g/mol, XLogP of -0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N'-(1-methoxy-3-methylbutan-2-yl)oxamide is sourced from PubChem (CID 65049361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).