N-(cyanomethyl)-N'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)oxamide

C12H22N4O2 — CID 55008997

IUPACN-(cyanomethyl)-N'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)oxamide
SMILESCC(C)CN(CCN(C)C)C(=O)C(=O)NCC#N
InChIInChI=1S/C12H22N4O2/c1-10(2)9-16(8-7-15(3)4)12(18)11(17)14-6-5-13/h10H,6-9H2,1-4H3,(H,14,17)
InChIKeyUSPQUBZPGLJPCI-UHFFFAOYSA-N
MW254.33 g/mol
LogP-0.33
Rot. Bonds6

About N-(cyanomethyl)-N'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)oxamide

N-(cyanomethyl)-N'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)oxamide (PubChem CID 55008997) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is N-(cyanomethyl)-N'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)oxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)oxamide
PubChem CID55008997
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC NameN-(cyanomethyl)-N'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)oxamide
SMILESCC(C)CN(CCN(C)C)C(=O)C(=O)NCC#N
InChIInChI=1S/C12H22N4O2/c1-10(2)9-16(8-7-15(3)4)12(18)11(17)14-6-5-13/h10H,6-9H2,1-4H3,(H,14,17)
InChIKeyUSPQUBZPGLJPCI-UHFFFAOYSA-N
XLogP-0.33
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
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

N-(cyanomethyl)-N'-ethyl-N'-(2-methylpropyl)oxamide
CID 43316288
N-[2-(dimethylamino)ethyl]-N',N'-bis(2-methylpropyl)oxamide
CID 108529511
N-(cyanomethyl)-N'-ethyl-N'-[2-(ethylamino)-2-oxoethyl]oxamide
CID 54986518
N-(2-methoxyethyl)-N',N'-bis(2-methylpropyl)oxamide
CID 108505035
N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)-2-(prop-2-ynylamino)acetamide
CID 79287495
N-[2-(dimethylamino)ethyl]-2-(methylamino)-N-(2-methylpropyl)benzamide
CID 61377482
(3Z)-3-amino-N-[2-(dimethylamino)ethyl]-3-hydroxyimino-N-(2-methylpropyl)propanamide
CID 55009764
N-(cyanomethyl)-N'-cyclopropyl-N'-methyloxamide
CID 43316269
N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)-2-oxo-1H-pyridine-4-carboxamide
CID 103763054
tert-butyl N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)carbamate
CID 65142781
N-[2-(dimethylamino)ethyl]-4-hydroxy-N-(2-methylpropyl)butanamide
CID 79203472
N,N,N',N'-tetrakis(2-methylpropyl)oxamide
CID 4523531

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)oxamide?
The IUPAC name of N-(cyanomethyl)-N'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)oxamide (CID 55008997) is N-(cyanomethyl)-N'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)oxamide.
What is the SMILES notation for N-(cyanomethyl)-N'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)oxamide?
The canonical SMILES for N-(cyanomethyl)-N'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)oxamide is CC(C)CN(CCN(C)C)C(=O)C(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-N'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)oxamide?
The InChIKey is USPQUBZPGLJPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-10(2)9-16(8-7-15(3)4)12(18)11(17)14-6-5-13/h10H,6-9H2,1-4H3,(H,14,17).
What are the key properties of N-(cyanomethyl)-N'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)oxamide?
N-(cyanomethyl)-N'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)oxamide has a molecular weight of 254.33 g/mol, XLogP of -0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N'-[2-(dimethylamino)ethyl]-N'-(2-methylpropyl)oxamide is sourced from PubChem (CID 55008997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).