ethyl 1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate

C24H27N3O6 — CID 77297901

IUPACethyl 1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate
SMILESCCOC(=O)C1(COC(=O)Cc2ccc(N)c(C(=O)N(C)C)c2)c2ccccc2C(=O)N1C
InChIInChI=1S/C24H27N3O6/c1-5-32-23(31)24(18-9-7-6-8-16(18)22(30)27(24)4)14-33-20(28)13-15-10-11-19(25)17(12-15)21(29)26(2)3/h6-12H,5,13-14,25H2,1-4H3
InChIKeyYIZQOJZEBDMHES-UHFFFAOYSA-N
MW453.50 g/mol
LogP1.60
Rot. Bonds7

About ethyl 1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate

ethyl 1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate (PubChem CID 77297901) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is ethyl 1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate
PubChem CID77297901
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Nameethyl 1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate
SMILESCCOC(=O)C1(COC(=O)Cc2ccc(N)c(C(=O)N(C)C)c2)c2ccccc2C(=O)N1C
InChIInChI=1S/C24H27N3O6/c1-5-32-23(31)24(18-9-7-6-8-16(18)22(30)27(24)4)14-33-20(28)13-15-10-11-19(25)17(12-15)21(29)26(2)3/h6-12H,5,13-14,25H2,1-4H3
InChIKeyYIZQOJZEBDMHES-UHFFFAOYSA-N
XLogP1.60
TPSA119.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Ethyl (1R)-1-({2-[3-(Dimethylcarbamoyl)-4-({[6-methyl-4'-(trifluoromethyl)biphenyl-2-yl]carbonyl}amino)phenyl]acetoxy}methyl)-2-methyl-3-oxoisoindoline-1-carboxylate
CID 54669912
Ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate
CID 54669999
1-[[2-[3-(Dimethylcarbamoyl)-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid
CID 67470168
(1R)-1-[[2-[3-(dimethylcarbamoyl)-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid
CID 67470197
Benzyl 1-[[2-[3-(dimethylcarbamoyl)-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate
CID 68212552
Ethyl 2-methyl-1-[[2-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(piperidine-1-carbonyl)phenyl]acetyl]oxymethyl]-3-oxoisoindole-1-carboxylate
CID 68212562
ethyl (1R)-1-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate
CID 68212596
Ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate
CID 68212861
Ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate
CID 76166013
Ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate
CID 89439494
Methyl 1-[[2-[3-(dimethylcarbamoyl)-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-ethyl-3-oxoisoindole-1-carboxylate
CID 89439521
Methyl 1-[[2-[2-(dimethylcarbamoyl)-3-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-ethyl-3-oxoisoindole-1-carboxylate
CID 89439523

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate?
The IUPAC name of ethyl 1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate (CID 77297901) is ethyl 1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate.
What is the SMILES notation for ethyl 1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate?
The canonical SMILES for ethyl 1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate is CCOC(=O)C1(COC(=O)Cc2ccc(N)c(C(=O)N(C)C)c2)c2ccccc2C(=O)N1C.
What is the InChIKey of ethyl 1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate?
The InChIKey is YIZQOJZEBDMHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-5-32-23(31)24(18-9-7-6-8-16(18)22(30)27(24)4)14-33-20(28)13-15-10-11-19(25)17(12-15)21(29)26(2)3/h6-12H,5,13-14,25H2,1-4H3.
What are the key properties of ethyl 1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate?
ethyl 1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate has a molecular weight of 453.50 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate is sourced from PubChem (CID 77297901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).