3-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide

C27H28N2O4 — CID 46278103

IUPAC3-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESCCc1ccccc1NC(=O)CC(c1ccc(OC)c(OC)c1)N1Cc2ccccc2C1=O
InChIInChI=1S/C27H28N2O4/c1-4-18-9-6-8-12-22(18)28-26(30)16-23(19-13-14-24(32-2)25(15-19)33-3)29-17-20-10-5-7-11-21(20)27(29)31/h5-15,23H,4,16-17H2,1-3H3,(H,28,30)
InChIKeyWTQVCHIDVCBXEE-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.99
Rot. Bonds8

About 3-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide

3-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide (PubChem CID 46278103) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
PubChem CID46278103
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name3-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESCCc1ccccc1NC(=O)CC(c1ccc(OC)c(OC)c1)N1Cc2ccccc2C1=O
InChIInChI=1S/C27H28N2O4/c1-4-18-9-6-8-12-22(18)28-26(30)16-23(19-13-14-24(32-2)25(15-19)33-3)29-17-20-10-5-7-11-21(20)27(29)31/h5-15,23H,4,16-17H2,1-3H3,(H,28,30)
InChIKeyWTQVCHIDVCBXEE-UHFFFAOYSA-N
XLogP4.99
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide (CID 46278103) is 3-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide is CCc1ccccc1NC(=O)CC(c1ccc(OC)c(OC)c1)N1Cc2ccccc2C1=O.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The InChIKey is WTQVCHIDVCBXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-4-18-9-6-8-12-22(18)28-26(30)16-23(19-13-14-24(32-2)25(15-19)33-3)29-17-20-10-5-7-11-21(20)27(29)31/h5-15,23H,4,16-17H2,1-3H3,(H,28,30).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
3-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide has a molecular weight of 444.53 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide is sourced from PubChem (CID 46278103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).