2-(4-bromo-2-cyanoanilino)-N-(2-methylbutan-2-yl)acetamide

C14H18BrN3O — CID 82708770

IUPAC2-(4-bromo-2-cyanoanilino)-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)CNc1ccc(Br)cc1C#N
InChIInChI=1S/C14H18BrN3O/c1-4-14(2,3)18-13(19)9-17-12-6-5-11(15)7-10(12)8-16/h5-7,17H,4,9H2,1-3H3,(H,18,19)
InChIKeyMGNNSIGUCHLKAL-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.04
Rot. Bonds5

About 2-(4-bromo-2-cyanoanilino)-N-(2-methylbutan-2-yl)acetamide

2-(4-bromo-2-cyanoanilino)-N-(2-methylbutan-2-yl)acetamide (PubChem CID 82708770) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-(4-bromo-2-cyanoanilino)-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-cyanoanilino)-N-(2-methylbutan-2-yl)acetamide
PubChem CID82708770
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name2-(4-bromo-2-cyanoanilino)-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)CNc1ccc(Br)cc1C#N
InChIInChI=1S/C14H18BrN3O/c1-4-14(2,3)18-13(19)9-17-12-6-5-11(15)7-10(12)8-16/h5-7,17H,4,9H2,1-3H3,(H,18,19)
InChIKeyMGNNSIGUCHLKAL-UHFFFAOYSA-N
XLogP3.04
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-cyanoanilino)-N-(2-methylbutan-2-yl)acetamide?
The IUPAC name of 2-(4-bromo-2-cyanoanilino)-N-(2-methylbutan-2-yl)acetamide (CID 82708770) is 2-(4-bromo-2-cyanoanilino)-N-(2-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-(4-bromo-2-cyanoanilino)-N-(2-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-(4-bromo-2-cyanoanilino)-N-(2-methylbutan-2-yl)acetamide is CCC(C)(C)NC(=O)CNc1ccc(Br)cc1C#N.
What is the InChIKey of 2-(4-bromo-2-cyanoanilino)-N-(2-methylbutan-2-yl)acetamide?
The InChIKey is MGNNSIGUCHLKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-4-14(2,3)18-13(19)9-17-12-6-5-11(15)7-10(12)8-16/h5-7,17H,4,9H2,1-3H3,(H,18,19).
What are the key properties of 2-(4-bromo-2-cyanoanilino)-N-(2-methylbutan-2-yl)acetamide?
2-(4-bromo-2-cyanoanilino)-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 324.22 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-cyanoanilino)-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 82708770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).