N'-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]butanediamide

C25H27N3O5 — CID 58103273

IUPACN'-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]butanediamide
SMILESCOc1ccc(CCOc2cccc(-c3cccc(NC(=O)CCC(N)=O)c3)n2)cc1OC
InChIInChI=1S/C25H27N3O5/c1-31-21-10-9-17(15-22(21)32-2)13-14-33-25-8-4-7-20(28-25)18-5-3-6-19(16-18)27-24(30)12-11-23(26)29/h3-10,15-16H,11-14H2,1-2H3,(H2,26,29)(H,27,30)
InChIKeyARBZQFWSZUNMOK-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.59
Rot. Bonds11

About N'-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]butanediamide

N'-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]butanediamide (PubChem CID 58103273) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is N'-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]butanediamide.

Molecular Properties

Compound NameN'-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]butanediamide
PubChem CID58103273
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC NameN'-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]butanediamide
SMILESCOc1ccc(CCOc2cccc(-c3cccc(NC(=O)CCC(N)=O)c3)n2)cc1OC
InChIInChI=1S/C25H27N3O5/c1-31-21-10-9-17(15-22(21)32-2)13-14-33-25-8-4-7-20(28-25)18-5-3-6-19(16-18)27-24(30)12-11-23(26)29/h3-10,15-16H,11-14H2,1-2H3,(H2,26,29)(H,27,30)
InChIKeyARBZQFWSZUNMOK-UHFFFAOYSA-N
XLogP3.59
TPSA112.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]butanediamide?
The IUPAC name of N'-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]butanediamide (CID 58103273) is N'-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]butanediamide.
What is the SMILES notation for N'-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]butanediamide?
The canonical SMILES for N'-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]butanediamide is COc1ccc(CCOc2cccc(-c3cccc(NC(=O)CCC(N)=O)c3)n2)cc1OC.
What is the InChIKey of N'-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]butanediamide?
The InChIKey is ARBZQFWSZUNMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-31-21-10-9-17(15-22(21)32-2)13-14-33-25-8-4-7-20(28-25)18-5-3-6-19(16-18)27-24(30)12-11-23(26)29/h3-10,15-16H,11-14H2,1-2H3,(H2,26,29)(H,27,30).
What are the key properties of N'-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]butanediamide?
N'-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]butanediamide has a molecular weight of 449.51 g/mol, XLogP of 3.59, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]butanediamide is sourced from PubChem (CID 58103273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).