N-(pyridin-2-ylmethyl)-2-[3-[2-(pyridin-2-ylmethylcarbamoyl)phenoxy]-2,2-bis[[2-(pyridin-2-ylmethylcarbamoyl)phenoxy]methyl]propoxy]benzamide

C57H52N8O8 — CID 102035338

IUPACN-(pyridin-2-ylmethyl)-2-[3-[2-(pyridin-2-ylmethylcarbamoyl)phenoxy]-2,2-bis[[2-(pyridin-2-ylmethylcarbamoyl)phenoxy]methyl]propoxy]benzamide
SMILESO=C(NCc1ccccn1)c1ccccc1OCC(COc1ccccc1C(=O)NCc1ccccn1)(COc1ccccc1C(=O)NCc1ccccn1)COc1ccccc1C(=O)NCc1ccccn1
InChIInChI=1S/C57H52N8O8/c66-53(62-33-41-17-9-13-29-58-41)45-21-1-5-25-49(45)70-37-57(38-71-50-26-6-2-22-46(50)54(67)63-34-42-18-10-14-30-59-42,39-72-51-27-7-3-23-47(51)55(68)64-35-43-19-11-15-31-60-43)40-73-52-28-8-4-24-48(52)56(69)65-36-44-20-12-16-32-61-44/h1-32H,33-40H2,(H,62,66)(H,63,67)(H,64,68)(H,65,69)
InChIKeyYUDUEDMFECECBX-UHFFFAOYSA-N
MW977.09 g/mol
LogP7.59
Rot. Bonds24

About N-(pyridin-2-ylmethyl)-2-[3-[2-(pyridin-2-ylmethylcarbamoyl)phenoxy]-2,2-bis[[2-(pyridin-2-ylmethylcarbamoyl)phenoxy]methyl]propoxy]benzamide

N-(pyridin-2-ylmethyl)-2-[3-[2-(pyridin-2-ylmethylcarbamoyl)phenoxy]-2,2-bis[[2-(pyridin-2-ylmethylcarbamoyl)phenoxy]methyl]propoxy]benzamide (PubChem CID 102035338) has the molecular formula C57H52N8O8 and a molecular weight of 977.09 g/mol. Its IUPAC name is N-(pyridin-2-ylmethyl)-2-[3-[2-(pyridin-2-ylmethylcarbamoyl)phenoxy]-2,2-bis[[2-(pyridin-2-ylmethylcarbamoyl)phenoxy]methyl]propoxy]benzamide.

Molecular Properties

Compound NameN-(pyridin-2-ylmethyl)-2-[3-[2-(pyridin-2-ylmethylcarbamoyl)phenoxy]-2,2-bis[[2-(pyridin-2-ylmethylcarbamoyl)phenoxy]methyl]propoxy]benzamide
PubChem CID102035338
Molecular FormulaC57H52N8O8
Molecular Weight977.09 g/mol
Exact Mass976.39
IUPAC NameN-(pyridin-2-ylmethyl)-2-[3-[2-(pyridin-2-ylmethylcarbamoyl)phenoxy]-2,2-bis[[2-(pyridin-2-ylmethylcarbamoyl)phenoxy]methyl]propoxy]benzamide
SMILESO=C(NCc1ccccn1)c1ccccc1OCC(COc1ccccc1C(=O)NCc1ccccn1)(COc1ccccc1C(=O)NCc1ccccn1)COc1ccccc1C(=O)NCc1ccccn1
InChIInChI=1S/C57H52N8O8/c66-53(62-33-41-17-9-13-29-58-41)45-21-1-5-25-49(45)70-37-57(38-71-50-26-6-2-22-46(50)54(67)63-34-42-18-10-14-30-59-42,39-72-51-27-7-3-23-47(51)55(68)64-35-43-19-11-15-31-60-43)40-73-52-28-8-4-24-48(52)56(69)65-36-44-20-12-16-32-61-44/h1-32H,33-40H2,(H,62,66)(H,63,67)(H,64,68)(H,65,69)
InChIKeyYUDUEDMFECECBX-UHFFFAOYSA-N
XLogP7.59
TPSA204.88 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.09
LogP ≤ 57.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

N-(pyridin-2-ylmethyl)-2-[2-[2-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenoxy]ethoxy]ethoxy]ethoxy]benzamide
CID 102382502
N-(thiophen-2-ylmethyl)-2-[3-[2-(thiophen-2-ylmethylcarbamoyl)phenoxy]-2,2-bis[[2-(thiophen-2-ylmethylcarbamoyl)phenoxy]methyl]propoxy]benzamide
CID 102205335
5-hydroxy-N-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)benzamide
CID 13037178
2-acetamido-N-(pyridin-2-ylmethyl)benzamide
CID 783556
2-(2,2-dimethylpropanoylamino)-N-(pyridin-2-ylmethyl)benzamide
CID 134110201
2,3-dichloro-N-(pyridin-2-ylmethyl)benzamide
CID 1247422
2-(phenoxymethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 24512524
N-(pyridin-2-ylmethyl)-2-pyrrol-1-ylbenzamide
CID 39047420
2,4-difluoro-N-(pyridin-2-ylmethyl)benzamide
CID 9414595
2-(ethylamino)-N-(pyridin-2-ylmethyl)benzamide
CID 62167465
2-[(2-bromobenzoyl)amino]-N-(pyridin-2-ylmethyl)benzamide
CID 26549863
5-tert-butyl-2-methoxy-N-(pyridin-2-ylmethyl)benzamide
CID 110761323

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-2-ylmethyl)-2-[3-[2-(pyridin-2-ylmethylcarbamoyl)phenoxy]-2,2-bis[[2-(pyridin-2-ylmethylcarbamoyl)phenoxy]methyl]propoxy]benzamide?
The IUPAC name of N-(pyridin-2-ylmethyl)-2-[3-[2-(pyridin-2-ylmethylcarbamoyl)phenoxy]-2,2-bis[[2-(pyridin-2-ylmethylcarbamoyl)phenoxy]methyl]propoxy]benzamide (CID 102035338) is N-(pyridin-2-ylmethyl)-2-[3-[2-(pyridin-2-ylmethylcarbamoyl)phenoxy]-2,2-bis[[2-(pyridin-2-ylmethylcarbamoyl)phenoxy]methyl]propoxy]benzamide.
What is the SMILES notation for N-(pyridin-2-ylmethyl)-2-[3-[2-(pyridin-2-ylmethylcarbamoyl)phenoxy]-2,2-bis[[2-(pyridin-2-ylmethylcarbamoyl)phenoxy]methyl]propoxy]benzamide?
The canonical SMILES for N-(pyridin-2-ylmethyl)-2-[3-[2-(pyridin-2-ylmethylcarbamoyl)phenoxy]-2,2-bis[[2-(pyridin-2-ylmethylcarbamoyl)phenoxy]methyl]propoxy]benzamide is O=C(NCc1ccccn1)c1ccccc1OCC(COc1ccccc1C(=O)NCc1ccccn1)(COc1ccccc1C(=O)NCc1ccccn1)COc1ccccc1C(=O)NCc1ccccn1.
What is the InChIKey of N-(pyridin-2-ylmethyl)-2-[3-[2-(pyridin-2-ylmethylcarbamoyl)phenoxy]-2,2-bis[[2-(pyridin-2-ylmethylcarbamoyl)phenoxy]methyl]propoxy]benzamide?
The InChIKey is YUDUEDMFECECBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H52N8O8/c66-53(62-33-41-17-9-13-29-58-41)45-21-1-5-25-49(45)70-37-57(38-71-50-26-6-2-22-46(50)54(67)63-34-42-18-10-14-30-59-42,39-72-51-27-7-3-23-47(51)55(68)64-35-43-19-11-15-31-60-43)40-73-52-28-8-4-24-48(52)56(69)65-36-44-20-12-16-32-61-44/h1-32H,33-40H2,(H,62,66)(H,63,67)(H,64,68)(H,65,69).
What are the key properties of N-(pyridin-2-ylmethyl)-2-[3-[2-(pyridin-2-ylmethylcarbamoyl)phenoxy]-2,2-bis[[2-(pyridin-2-ylmethylcarbamoyl)phenoxy]methyl]propoxy]benzamide?
N-(pyridin-2-ylmethyl)-2-[3-[2-(pyridin-2-ylmethylcarbamoyl)phenoxy]-2,2-bis[[2-(pyridin-2-ylmethylcarbamoyl)phenoxy]methyl]propoxy]benzamide has a molecular weight of 977.09 g/mol, XLogP of 7.59, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-2-ylmethyl)-2-[3-[2-(pyridin-2-ylmethylcarbamoyl)phenoxy]-2,2-bis[[2-(pyridin-2-ylmethylcarbamoyl)phenoxy]methyl]propoxy]benzamide is sourced from PubChem (CID 102035338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).