N-(2-cyanoethyl)-N-methyl-2-(2-oxo-3-propan-2-ylimidazol-1-yl)acetamide

C12H18N4O2 — CID 80581129

IUPACN-(2-cyanoethyl)-N-methyl-2-(2-oxo-3-propan-2-ylimidazol-1-yl)acetamide
SMILESCC(C)n1ccn(CC(=O)N(C)CCC#N)c1=O
InChIInChI=1S/C12H18N4O2/c1-10(2)16-8-7-15(12(16)18)9-11(17)14(3)6-4-5-13/h7-8,10H,4,6,9H2,1-3H3
InChIKeyNVGXJLQZWQZLLL-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.60
Rot. Bonds5

About N-(2-cyanoethyl)-N-methyl-2-(2-oxo-3-propan-2-ylimidazol-1-yl)acetamide

N-(2-cyanoethyl)-N-methyl-2-(2-oxo-3-propan-2-ylimidazol-1-yl)acetamide (PubChem CID 80581129) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-2-(2-oxo-3-propan-2-ylimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-2-(2-oxo-3-propan-2-ylimidazol-1-yl)acetamide
PubChem CID80581129
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC NameN-(2-cyanoethyl)-N-methyl-2-(2-oxo-3-propan-2-ylimidazol-1-yl)acetamide
SMILESCC(C)n1ccn(CC(=O)N(C)CCC#N)c1=O
InChIInChI=1S/C12H18N4O2/c1-10(2)16-8-7-15(12(16)18)9-11(17)14(3)6-4-5-13/h7-8,10H,4,6,9H2,1-3H3
InChIKeyNVGXJLQZWQZLLL-UHFFFAOYSA-N
XLogP0.60
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-2-(2-oxo-3-propan-2-ylimidazol-1-yl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-2-(2-oxo-3-propan-2-ylimidazol-1-yl)acetamide (CID 80581129) is N-(2-cyanoethyl)-N-methyl-2-(2-oxo-3-propan-2-ylimidazol-1-yl)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-2-(2-oxo-3-propan-2-ylimidazol-1-yl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-2-(2-oxo-3-propan-2-ylimidazol-1-yl)acetamide is CC(C)n1ccn(CC(=O)N(C)CCC#N)c1=O.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-2-(2-oxo-3-propan-2-ylimidazol-1-yl)acetamide?
The InChIKey is NVGXJLQZWQZLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-10(2)16-8-7-15(12(16)18)9-11(17)14(3)6-4-5-13/h7-8,10H,4,6,9H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-N-methyl-2-(2-oxo-3-propan-2-ylimidazol-1-yl)acetamide?
N-(2-cyanoethyl)-N-methyl-2-(2-oxo-3-propan-2-ylimidazol-1-yl)acetamide has a molecular weight of 250.30 g/mol, XLogP of 0.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-2-(2-oxo-3-propan-2-ylimidazol-1-yl)acetamide is sourced from PubChem (CID 80581129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).