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

C25H26N4O2 — CID 3996410

IUPAC4-[[2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(pyridin-2-ylmethyl)benzamide
SMILESCC(C)CN1C(=O)c2ccccc2C1Nc1ccc(C(=O)NCc2ccccn2)cc1
InChIInChI=1S/C25H26N4O2/c1-17(2)16-29-23(21-8-3-4-9-22(21)25(29)31)28-19-12-10-18(11-13-19)24(30)27-15-20-7-5-6-14-26-20/h3-14,17,23,28H,15-16H2,1-2H3,(H,27,30)
InChIKeyVOBLPAOVZJGHBU-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.23
Rot. Bonds7

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

4-[[2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 3996410) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 4-[[2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(pyridin-2-ylmethyl)benzamide
PubChem CID3996410
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name4-[[2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(pyridin-2-ylmethyl)benzamide
SMILESCC(C)CN1C(=O)c2ccccc2C1Nc1ccc(C(=O)NCc2ccccn2)cc1
InChIInChI=1S/C25H26N4O2/c1-17(2)16-29-23(21-8-3-4-9-22(21)25(29)31)28-19-12-10-18(11-13-19)24(30)27-15-20-7-5-6-14-26-20/h3-14,17,23,28H,15-16H2,1-2H3,(H,27,30)
InChIKeyVOBLPAOVZJGHBU-UHFFFAOYSA-N
XLogP4.23
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]-2-(2-methylpropyl)-3H-isoindol-1-one
CID 3979089
(3S)-3-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]-2-(2-methylpropyl)-3H-isoindol-1-one
CID 1196230
4-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]-N-propan-2-ylbenzamide
CID 42765807
N-butan-2-yl-4-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]benzamide
CID 42765808
4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide
CID 42663467
4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]-N-propylbenzamide
CID 42663508
4-(2-methylpropyl)-N-(pyridin-2-ylmethyl)benzamide;molecular hydrogen
CID 142259068
methyl 4-(pyridin-2-ylmethylcarbamoyl)benzoate
CID 9414602
4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-propylbenzamide
CID 42663448
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(pyridin-2-ylmethyl)urea
CID 108872536
4-(methylaminomethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 90338069
N-ethoxy-4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 42765872

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 4-[[2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(pyridin-2-ylmethyl)benzamide (CID 3996410) is 4-[[2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[[2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 4-[[2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(pyridin-2-ylmethyl)benzamide is CC(C)CN1C(=O)c2ccccc2C1Nc1ccc(C(=O)NCc2ccccn2)cc1.
What is the InChIKey of 4-[[2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is VOBLPAOVZJGHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-17(2)16-29-23(21-8-3-4-9-22(21)25(29)31)28-19-12-10-18(11-13-19)24(30)27-15-20-7-5-6-14-26-20/h3-14,17,23,28H,15-16H2,1-2H3,(H,27,30).
What are the key properties of 4-[[2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(pyridin-2-ylmethyl)benzamide?
4-[[2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 414.51 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 3996410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).