ethyl 7-(1,3-dioxoisoindol-2-yl)-2-(4-methylanilino)heptanoate

C24H28N2O4 — CID 175174475

IUPACethyl 7-(1,3-dioxoisoindol-2-yl)-2-(4-methylanilino)heptanoate
SMILESCCOC(=O)C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H28N2O4/c1-3-30-24(29)21(25-18-14-12-17(2)13-15-18)11-5-4-8-16-26-22(27)19-9-6-7-10-20(19)23(26)28/h6-7,9-10,12-15,21,25H,3-5,8,11,16H2,1-2H3
InChIKeyPNTNZEGRKGQSGJ-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.20
Rot. Bonds10

About ethyl 7-(1,3-dioxoisoindol-2-yl)-2-(4-methylanilino)heptanoate

ethyl 7-(1,3-dioxoisoindol-2-yl)-2-(4-methylanilino)heptanoate (PubChem CID 175174475) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is ethyl 7-(1,3-dioxoisoindol-2-yl)-2-(4-methylanilino)heptanoate.

Molecular Properties

Compound Nameethyl 7-(1,3-dioxoisoindol-2-yl)-2-(4-methylanilino)heptanoate
PubChem CID175174475
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Nameethyl 7-(1,3-dioxoisoindol-2-yl)-2-(4-methylanilino)heptanoate
SMILESCCOC(=O)C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H28N2O4/c1-3-30-24(29)21(25-18-14-12-17(2)13-15-18)11-5-4-8-16-26-22(27)19-9-6-7-10-20(19)23(26)28/h6-7,9-10,12-15,21,25H,3-5,8,11,16H2,1-2H3
InChIKeyPNTNZEGRKGQSGJ-UHFFFAOYSA-N
XLogP4.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-anilinotridecanoate
CID 155931058
(2R)-8-(1,3-dioxoisoindol-2-yl)-2-methyl-N-phenyloctanamide
CID 164676175
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
ethyl (2S)-3-hydroxy-2-(4-methylanilino)propanoate
CID 167650197
ethyl (2S)-2-(4-methylanilino)-4-methylsulfanylbutanoate
CID 67365394
2-(5-methylhexadecyl)isoindole-1,3-dione
CID 70431675
4-anilino-5-ethoxy-5-oxopentanoic acid
CID 70498709
2-(4-methylanilino)nonanoic acid
CID 63524441
ethyl 8-(1,3-dioxoisoindol-2-yl)-6-hydroxyoctanoate
CID 170886181
2-[3-[[(2S)-10-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
CID 70045092
2-[(3S)-3-[[11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
CID 54187694
methyl 2-anilinooctanoate
CID 54889679

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(1,3-dioxoisoindol-2-yl)-2-(4-methylanilino)heptanoate?
The IUPAC name of ethyl 7-(1,3-dioxoisoindol-2-yl)-2-(4-methylanilino)heptanoate (CID 175174475) is ethyl 7-(1,3-dioxoisoindol-2-yl)-2-(4-methylanilino)heptanoate.
What is the SMILES notation for ethyl 7-(1,3-dioxoisoindol-2-yl)-2-(4-methylanilino)heptanoate?
The canonical SMILES for ethyl 7-(1,3-dioxoisoindol-2-yl)-2-(4-methylanilino)heptanoate is CCOC(=O)C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1ccc(C)cc1.
What is the InChIKey of ethyl 7-(1,3-dioxoisoindol-2-yl)-2-(4-methylanilino)heptanoate?
The InChIKey is PNTNZEGRKGQSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-3-30-24(29)21(25-18-14-12-17(2)13-15-18)11-5-4-8-16-26-22(27)19-9-6-7-10-20(19)23(26)28/h6-7,9-10,12-15,21,25H,3-5,8,11,16H2,1-2H3.
What are the key properties of ethyl 7-(1,3-dioxoisoindol-2-yl)-2-(4-methylanilino)heptanoate?
ethyl 7-(1,3-dioxoisoindol-2-yl)-2-(4-methylanilino)heptanoate has a molecular weight of 408.50 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(1,3-dioxoisoindol-2-yl)-2-(4-methylanilino)heptanoate is sourced from PubChem (CID 175174475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).