3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(pyridin-3-ylmethyl)benzamide

C29H26N4O3 — CID 42765917

IUPAC3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(pyridin-3-ylmethyl)benzamide
SMILESCCOc1ccc(N2C(=O)c3ccccc3C2Nc2cccc(C(=O)NCc3cccnc3)c2)cc1
InChIInChI=1S/C29H26N4O3/c1-2-36-24-14-12-23(13-15-24)33-27(25-10-3-4-11-26(25)29(33)35)32-22-9-5-8-21(17-22)28(34)31-19-20-7-6-16-30-18-20/h3-18,27,32H,2,19H2,1H3,(H,31,34)
InChIKeyUTBXFHCOXWUJEP-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.18
Rot. Bonds8

About 3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(pyridin-3-ylmethyl)benzamide

3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 42765917) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is 3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID42765917
Molecular FormulaC29H26N4O3
Molecular Weight478.55 g/mol
Exact Mass478.20
IUPAC Name3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(pyridin-3-ylmethyl)benzamide
SMILESCCOc1ccc(N2C(=O)c3ccccc3C2Nc2cccc(C(=O)NCc3cccnc3)c2)cc1
InChIInChI=1S/C29H26N4O3/c1-2-36-24-14-12-23(13-15-24)33-27(25-10-3-4-11-26(25)29(33)35)32-22-9-5-8-21(17-22)28(34)31-19-20-7-6-16-30-18-20/h3-18,27,32H,2,19H2,1H3,(H,31,34)
InChIKeyUTBXFHCOXWUJEP-UHFFFAOYSA-N
XLogP5.18
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide
CID 42663625
2-(4-ethoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one
CID 42663612
4-ethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 673607
4-[[(1S)-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(pyridin-3-ylmethyl)benzamide
CID 1196254
6-(4-ethoxyphenyl)-7-(3-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582155
N-(4-ethoxyphenyl)-3-[3-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 46334029
3-(2-phenoxyethoxy)-N-(pyridin-3-ylmethyl)benzamide
CID 17199628
N-[[3-[[2-(4-ethoxyphenoxy)acetyl]amino]phenyl]methyl]pyridine-3-carboxamide
CID 108926398
2-(4-ethoxyphenyl)-3-hydroxy-3H-isoindol-1-one
CID 5309890
2-(2-ethoxyphenyl)-1,3-dioxo-N-(pyridin-3-ylmethyl)isoindole-5-carboxamide
CID 3405367
3-propan-2-yloxy-N-(pyridin-3-ylmethyl)benzamide
CID 4552071
3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 669602

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(pyridin-3-ylmethyl)benzamide (CID 42765917) is 3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(pyridin-3-ylmethyl)benzamide is CCOc1ccc(N2C(=O)c3ccccc3C2Nc2cccc(C(=O)NCc3cccnc3)c2)cc1.
What is the InChIKey of 3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is UTBXFHCOXWUJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3/c1-2-36-24-14-12-23(13-15-24)33-27(25-10-3-4-11-26(25)29(33)35)32-22-9-5-8-21(17-22)28(34)31-19-20-7-6-16-30-18-20/h3-18,27,32H,2,19H2,1H3,(H,31,34).
What are the key properties of 3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(pyridin-3-ylmethyl)benzamide?
3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 478.55 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 42765917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).