2-(2-cyanophenoxy)-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-methylbutanamide

C26H27N3O4 — CID 55945677

IUPAC2-(2-cyanophenoxy)-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-methylbutanamide
SMILESCCOc1ccc(Oc2cc(CNC(=O)C(Oc3ccccc3C#N)C(C)C)ccn2)cc1
InChIInChI=1S/C26H27N3O4/c1-4-31-21-9-11-22(12-10-21)32-24-15-19(13-14-28-24)17-29-26(30)25(18(2)3)33-23-8-6-5-7-20(23)16-27/h5-15,18,25H,4,17H2,1-3H3,(H,29,30)
InChIKeyFMONVKHSRPVSEM-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.86
Rot. Bonds10

About 2-(2-cyanophenoxy)-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-methylbutanamide

2-(2-cyanophenoxy)-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-methylbutanamide (PubChem CID 55945677) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-(2-cyanophenoxy)-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-(2-cyanophenoxy)-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-methylbutanamide
PubChem CID55945677
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name2-(2-cyanophenoxy)-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-methylbutanamide
SMILESCCOc1ccc(Oc2cc(CNC(=O)C(Oc3ccccc3C#N)C(C)C)ccn2)cc1
InChIInChI=1S/C26H27N3O4/c1-4-31-21-9-11-22(12-10-21)32-24-15-19(13-14-28-24)17-29-26(30)25(18(2)3)33-23-8-6-5-7-20(23)16-27/h5-15,18,25H,4,17H2,1-3H3,(H,29,30)
InChIKeyFMONVKHSRPVSEM-UHFFFAOYSA-N
XLogP4.86
TPSA93.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-naphthalen-1-ylacetamide
CID 55888076
2-(2-cyanophenoxy)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 55928847
4-amino-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]butanamide
CID 119847529
N-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide
CID 55945915
N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3,5-dimethoxy-4-methylbenzamide
CID 55887692
2-(2-cyanophenoxy)-N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-3-methylbutanamide
CID 55959747
N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-(methylamino)acetamide;hydrochloride
CID 120703944
2-(2-cyanophenoxy)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]propanamide
CID 102556013
N-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-3-fluorobenzamide
CID 55947736
2-ethoxy-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]pyridine-3-carboxamide
CID 55886671
(2R)-2-ethoxy-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]butanamide
CID 95155907
(2S)-2-ethoxy-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]butanamide
CID 95155906

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanophenoxy)-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-methylbutanamide?
The IUPAC name of 2-(2-cyanophenoxy)-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-methylbutanamide (CID 55945677) is 2-(2-cyanophenoxy)-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-methylbutanamide.
What is the SMILES notation for 2-(2-cyanophenoxy)-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-methylbutanamide?
The canonical SMILES for 2-(2-cyanophenoxy)-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-methylbutanamide is CCOc1ccc(Oc2cc(CNC(=O)C(Oc3ccccc3C#N)C(C)C)ccn2)cc1.
What is the InChIKey of 2-(2-cyanophenoxy)-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-methylbutanamide?
The InChIKey is FMONVKHSRPVSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-4-31-21-9-11-22(12-10-21)32-24-15-19(13-14-28-24)17-29-26(30)25(18(2)3)33-23-8-6-5-7-20(23)16-27/h5-15,18,25H,4,17H2,1-3H3,(H,29,30).
What are the key properties of 2-(2-cyanophenoxy)-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-methylbutanamide?
2-(2-cyanophenoxy)-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-methylbutanamide has a molecular weight of 445.52 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanophenoxy)-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-methylbutanamide is sourced from PubChem (CID 55945677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).