ethyl 2-[4,7-dimethyl-6-[(4-methylbenzoyl)amino]-2,3-dihydro-1H-isoindol-5-yl]acetate

C22H26N2O3 — CID 129203337

IUPACethyl 2-[4,7-dimethyl-6-[(4-methylbenzoyl)amino]-2,3-dihydro-1H-isoindol-5-yl]acetate
SMILESCCOC(=O)Cc1c(C)c2c(c(C)c1NC(=O)c1ccc(C)cc1)CNC2
InChIInChI=1S/C22H26N2O3/c1-5-27-20(25)10-17-14(3)18-11-23-12-19(18)15(4)21(17)24-22(26)16-8-6-13(2)7-9-16/h6-9,23H,5,10-12H2,1-4H3,(H,24,26)
InChIKeyPPFFBBLWERCORO-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.57
Rot. Bonds5

About ethyl 2-[4,7-dimethyl-6-[(4-methylbenzoyl)amino]-2,3-dihydro-1H-isoindol-5-yl]acetate

ethyl 2-[4,7-dimethyl-6-[(4-methylbenzoyl)amino]-2,3-dihydro-1H-isoindol-5-yl]acetate (PubChem CID 129203337) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is ethyl 2-[4,7-dimethyl-6-[(4-methylbenzoyl)amino]-2,3-dihydro-1H-isoindol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,7-dimethyl-6-[(4-methylbenzoyl)amino]-2,3-dihydro-1H-isoindol-5-yl]acetate
PubChem CID129203337
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Nameethyl 2-[4,7-dimethyl-6-[(4-methylbenzoyl)amino]-2,3-dihydro-1H-isoindol-5-yl]acetate
SMILESCCOC(=O)Cc1c(C)c2c(c(C)c1NC(=O)c1ccc(C)cc1)CNC2
InChIInChI=1S/C22H26N2O3/c1-5-27-20(25)10-17-14(3)18-11-23-12-19(18)15(4)21(17)24-22(26)16-8-6-13(2)7-9-16/h6-9,23H,5,10-12H2,1-4H3,(H,24,26)
InChIKeyPPFFBBLWERCORO-UHFFFAOYSA-N
XLogP3.57
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,7-dimethyl-6-[(4-methylbenzoyl)amino]-2,3-dihydro-1H-isoindol-5-yl]acetate?
The IUPAC name of ethyl 2-[4,7-dimethyl-6-[(4-methylbenzoyl)amino]-2,3-dihydro-1H-isoindol-5-yl]acetate (CID 129203337) is ethyl 2-[4,7-dimethyl-6-[(4-methylbenzoyl)amino]-2,3-dihydro-1H-isoindol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[4,7-dimethyl-6-[(4-methylbenzoyl)amino]-2,3-dihydro-1H-isoindol-5-yl]acetate?
The canonical SMILES for ethyl 2-[4,7-dimethyl-6-[(4-methylbenzoyl)amino]-2,3-dihydro-1H-isoindol-5-yl]acetate is CCOC(=O)Cc1c(C)c2c(c(C)c1NC(=O)c1ccc(C)cc1)CNC2.
What is the InChIKey of ethyl 2-[4,7-dimethyl-6-[(4-methylbenzoyl)amino]-2,3-dihydro-1H-isoindol-5-yl]acetate?
The InChIKey is PPFFBBLWERCORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-5-27-20(25)10-17-14(3)18-11-23-12-19(18)15(4)21(17)24-22(26)16-8-6-13(2)7-9-16/h6-9,23H,5,10-12H2,1-4H3,(H,24,26).
What are the key properties of ethyl 2-[4,7-dimethyl-6-[(4-methylbenzoyl)amino]-2,3-dihydro-1H-isoindol-5-yl]acetate?
ethyl 2-[4,7-dimethyl-6-[(4-methylbenzoyl)amino]-2,3-dihydro-1H-isoindol-5-yl]acetate has a molecular weight of 366.46 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,7-dimethyl-6-[(4-methylbenzoyl)amino]-2,3-dihydro-1H-isoindol-5-yl]acetate is sourced from PubChem (CID 129203337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).