2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-cyclopropyl-N-(pyridin-2-ylmethyl)acetamide

C20H20BrN3O3 — CID 55667773

IUPAC2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-cyclopropyl-N-(pyridin-2-ylmethyl)acetamide
SMILESCCOc1cc(C#N)cc(Br)c1OCC(=O)N(Cc1ccccn1)C1CC1
InChIInChI=1S/C20H20BrN3O3/c1-2-26-18-10-14(11-22)9-17(21)20(18)27-13-19(25)24(16-6-7-16)12-15-5-3-4-8-23-15/h3-5,8-10,16H,2,6-7,12-13H2,1H3
InChIKeyMBBHAHDYEZRUAH-UHFFFAOYSA-N
MW430.30 g/mol
LogP3.68
Rot. Bonds8

About 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-cyclopropyl-N-(pyridin-2-ylmethyl)acetamide

2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-cyclopropyl-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 55667773) has the molecular formula C20H20BrN3O3 and a molecular weight of 430.30 g/mol. Its IUPAC name is 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-cyclopropyl-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-cyclopropyl-N-(pyridin-2-ylmethyl)acetamide
PubChem CID55667773
Molecular FormulaC20H20BrN3O3
Molecular Weight430.30 g/mol
Exact Mass429.07
IUPAC Name2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-cyclopropyl-N-(pyridin-2-ylmethyl)acetamide
SMILESCCOc1cc(C#N)cc(Br)c1OCC(=O)N(Cc1ccccn1)C1CC1
InChIInChI=1S/C20H20BrN3O3/c1-2-26-18-10-14(11-22)9-17(21)20(18)27-13-19(25)24(16-6-7-16)12-15-5-3-4-8-23-15/h3-5,8-10,16H,2,6-7,12-13H2,1H3
InChIKeyMBBHAHDYEZRUAH-UHFFFAOYSA-N
XLogP3.68
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-cyclopropyl-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-cyclopropyl-N-(pyridin-2-ylmethyl)acetamide (CID 55667773) is 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-cyclopropyl-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-cyclopropyl-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-cyclopropyl-N-(pyridin-2-ylmethyl)acetamide is CCOc1cc(C#N)cc(Br)c1OCC(=O)N(Cc1ccccn1)C1CC1.
What is the InChIKey of 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-cyclopropyl-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is MBBHAHDYEZRUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O3/c1-2-26-18-10-14(11-22)9-17(21)20(18)27-13-19(25)24(16-6-7-16)12-15-5-3-4-8-23-15/h3-5,8-10,16H,2,6-7,12-13H2,1H3.
What are the key properties of 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-cyclopropyl-N-(pyridin-2-ylmethyl)acetamide?
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-cyclopropyl-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 430.30 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-cyclopropyl-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 55667773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).