2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2-cyanoethyl)-N-(oxan-4-yl)acetamide

C19H22BrN3O4 — CID 56572384

IUPAC2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2-cyanoethyl)-N-(oxan-4-yl)acetamide
SMILESCCOc1cc(C#N)cc(Br)c1OCC(=O)N(CCC#N)C1CCOCC1
InChIInChI=1S/C19H22BrN3O4/c1-2-26-17-11-14(12-22)10-16(20)19(17)27-13-18(24)23(7-3-6-21)15-4-8-25-9-5-15/h10-11,15H,2-5,7-9,13H2,1H3
InChIKeyNCLZJMPIPVQALA-UHFFFAOYSA-N
MW436.31 g/mol
LogP3.02
Rot. Bonds8

About 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2-cyanoethyl)-N-(oxan-4-yl)acetamide

2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2-cyanoethyl)-N-(oxan-4-yl)acetamide (PubChem CID 56572384) has the molecular formula C19H22BrN3O4 and a molecular weight of 436.31 g/mol. Its IUPAC name is 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2-cyanoethyl)-N-(oxan-4-yl)acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2-cyanoethyl)-N-(oxan-4-yl)acetamide
PubChem CID56572384
Molecular FormulaC19H22BrN3O4
Molecular Weight436.31 g/mol
Exact Mass435.08
IUPAC Name2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2-cyanoethyl)-N-(oxan-4-yl)acetamide
SMILESCCOc1cc(C#N)cc(Br)c1OCC(=O)N(CCC#N)C1CCOCC1
InChIInChI=1S/C19H22BrN3O4/c1-2-26-17-11-14(12-22)10-16(20)19(17)27-13-18(24)23(7-3-6-21)15-4-8-25-9-5-15/h10-11,15H,2-5,7-9,13H2,1H3
InChIKeyNCLZJMPIPVQALA-UHFFFAOYSA-N
XLogP3.02
TPSA95.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2-cyanoethyl)-N-(oxan-4-yl)acetamide?
The IUPAC name of 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2-cyanoethyl)-N-(oxan-4-yl)acetamide (CID 56572384) is 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2-cyanoethyl)-N-(oxan-4-yl)acetamide.
What is the SMILES notation for 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2-cyanoethyl)-N-(oxan-4-yl)acetamide?
The canonical SMILES for 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2-cyanoethyl)-N-(oxan-4-yl)acetamide is CCOc1cc(C#N)cc(Br)c1OCC(=O)N(CCC#N)C1CCOCC1.
What is the InChIKey of 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2-cyanoethyl)-N-(oxan-4-yl)acetamide?
The InChIKey is NCLZJMPIPVQALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O4/c1-2-26-17-11-14(12-22)10-16(20)19(17)27-13-18(24)23(7-3-6-21)15-4-8-25-9-5-15/h10-11,15H,2-5,7-9,13H2,1H3.
What are the key properties of 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2-cyanoethyl)-N-(oxan-4-yl)acetamide?
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2-cyanoethyl)-N-(oxan-4-yl)acetamide has a molecular weight of 436.31 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2-cyanoethyl)-N-(oxan-4-yl)acetamide is sourced from PubChem (CID 56572384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).