N-benzyl-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]-N-(2-phenylethyl)benzamide

C40H39N3O2 — CID 42663718

IUPACN-benzyl-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]-N-(2-phenylethyl)benzamide
SMILESCC(CCc1ccccc1)N1C(=O)c2ccccc2C1Nc1ccc(C(=O)N(CCc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C40H39N3O2/c1-30(21-22-31-13-5-2-6-14-31)43-38(36-19-11-12-20-37(36)40(43)45)41-35-25-23-34(24-26-35)39(44)42(29-33-17-9-4-10-18-33)28-27-32-15-7-3-8-16-32/h2-20,23-26,30,38,41H,21-22,27-29H2,1H3
InChIKeyJFGZDKROTKJOPK-UHFFFAOYSA-N
MW593.77 g/mol
LogP8.16
Rot. Bonds12

About N-benzyl-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]-N-(2-phenylethyl)benzamide

N-benzyl-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]-N-(2-phenylethyl)benzamide (PubChem CID 42663718) has the molecular formula C40H39N3O2 and a molecular weight of 593.77 g/mol. Its IUPAC name is N-benzyl-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound NameN-benzyl-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]-N-(2-phenylethyl)benzamide
PubChem CID42663718
Molecular FormulaC40H39N3O2
Molecular Weight593.77 g/mol
Exact Mass593.30
IUPAC NameN-benzyl-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]-N-(2-phenylethyl)benzamide
SMILESCC(CCc1ccccc1)N1C(=O)c2ccccc2C1Nc1ccc(C(=O)N(CCc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C40H39N3O2/c1-30(21-22-31-13-5-2-6-14-31)43-38(36-19-11-12-20-37(36)40(43)45)41-35-25-23-34(24-26-35)39(44)42(29-33-17-9-4-10-18-33)28-27-32-15-7-3-8-16-32/h2-20,23-26,30,38,41H,21-22,27-29H2,1H3
InChIKeyJFGZDKROTKJOPK-UHFFFAOYSA-N
XLogP8.16
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.77
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]-N-(2-phenylethyl)benzamide?
The IUPAC name of N-benzyl-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]-N-(2-phenylethyl)benzamide (CID 42663718) is N-benzyl-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for N-benzyl-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]-N-(2-phenylethyl)benzamide?
The canonical SMILES for N-benzyl-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]-N-(2-phenylethyl)benzamide is CC(CCc1ccccc1)N1C(=O)c2ccccc2C1Nc1ccc(C(=O)N(CCc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]-N-(2-phenylethyl)benzamide?
The InChIKey is JFGZDKROTKJOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N3O2/c1-30(21-22-31-13-5-2-6-14-31)43-38(36-19-11-12-20-37(36)40(43)45)41-35-25-23-34(24-26-35)39(44)42(29-33-17-9-4-10-18-33)28-27-32-15-7-3-8-16-32/h2-20,23-26,30,38,41H,21-22,27-29H2,1H3.
What are the key properties of N-benzyl-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]-N-(2-phenylethyl)benzamide?
N-benzyl-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]-N-(2-phenylethyl)benzamide has a molecular weight of 593.77 g/mol, XLogP of 8.16, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[[3-oxo-2-(4-phenylbutan-2-yl)-1H-isoindol-1-yl]amino]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 42663718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).