N-(cyanomethyl)-N'-(4-hydroxy-2,2-dimethylbutyl)oxamide

C10H17N3O3 — CID 106148591

IUPACN-(cyanomethyl)-N'-(4-hydroxy-2,2-dimethylbutyl)oxamide
SMILESCC(C)(CCO)CNC(=O)C(=O)NCC#N
InChIInChI=1S/C10H17N3O3/c1-10(2,3-6-14)7-13-9(16)8(15)12-5-4-11/h14H,3,5-7H2,1-2H3,(H,12,15)(H,13,16)
InChIKeyMTWOLHGLJRZADQ-UHFFFAOYSA-N
MW227.26 g/mol
LogP-0.85
Rot. Bonds5

About N-(cyanomethyl)-N'-(4-hydroxy-2,2-dimethylbutyl)oxamide

N-(cyanomethyl)-N'-(4-hydroxy-2,2-dimethylbutyl)oxamide (PubChem CID 106148591) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is N-(cyanomethyl)-N'-(4-hydroxy-2,2-dimethylbutyl)oxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N'-(4-hydroxy-2,2-dimethylbutyl)oxamide
PubChem CID106148591
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC NameN-(cyanomethyl)-N'-(4-hydroxy-2,2-dimethylbutyl)oxamide
SMILESCC(C)(CCO)CNC(=O)C(=O)NCC#N
InChIInChI=1S/C10H17N3O3/c1-10(2,3-6-14)7-13-9(16)8(15)12-5-4-11/h14H,3,5-7H2,1-2H3,(H,12,15)(H,13,16)
InChIKeyMTWOLHGLJRZADQ-UHFFFAOYSA-N
XLogP-0.85
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
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

(4-hydroxy-2,2-dimethylbutyl)cyanamide
CID 106146768
N'-(4-bromophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)oxamide
CID 111491144
3-chloro-N-(4-hydroxy-2,2-dimethylbutyl)propanamide
CID 106145976
2-(tert-butylamino)-N-(4-hydroxy-2,2-dimethylbutyl)acetamide
CID 103825116
1-(4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 103710020
N'-(2-bromophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)oxamide
CID 111491139
N'-(3-chlorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)oxamide
CID 111491126
N-(4-hydroxy-2,2-dimethylbutyl)-N'-[2-(trifluoromethyl)phenyl]oxamide
CID 111491182
4-[(4-hydroxy-2,2-dimethylbutyl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 106142171
2-amino-2-ethyl-N-(4-hydroxy-2,2-dimethylbutyl)butanamide
CID 106147988
2-[(5-hydroxy-2,2-dimethylpentyl)amino]acetonitrile
CID 106147054
N-(cyanomethyl)-N'-(3-ethylpentan-3-yl)oxamide
CID 65043672

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N'-(4-hydroxy-2,2-dimethylbutyl)oxamide?
The IUPAC name of N-(cyanomethyl)-N'-(4-hydroxy-2,2-dimethylbutyl)oxamide (CID 106148591) is N-(cyanomethyl)-N'-(4-hydroxy-2,2-dimethylbutyl)oxamide.
What is the SMILES notation for N-(cyanomethyl)-N'-(4-hydroxy-2,2-dimethylbutyl)oxamide?
The canonical SMILES for N-(cyanomethyl)-N'-(4-hydroxy-2,2-dimethylbutyl)oxamide is CC(C)(CCO)CNC(=O)C(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-N'-(4-hydroxy-2,2-dimethylbutyl)oxamide?
The InChIKey is MTWOLHGLJRZADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-10(2,3-6-14)7-13-9(16)8(15)12-5-4-11/h14H,3,5-7H2,1-2H3,(H,12,15)(H,13,16).
What are the key properties of N-(cyanomethyl)-N'-(4-hydroxy-2,2-dimethylbutyl)oxamide?
N-(cyanomethyl)-N'-(4-hydroxy-2,2-dimethylbutyl)oxamide has a molecular weight of 227.26 g/mol, XLogP of -0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N'-(4-hydroxy-2,2-dimethylbutyl)oxamide is sourced from PubChem (CID 106148591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).