2-(2-methylphenyl)-1,3-dioxo-N-[3-(1-phenylethoxy)propyl]isoindole-5-carboxamide

C27H26N2O4 — CID 46557209

IUPAC2-(2-methylphenyl)-1,3-dioxo-N-[3-(1-phenylethoxy)propyl]isoindole-5-carboxamide
SMILESCc1ccccc1N1C(=O)c2ccc(C(=O)NCCCOC(C)c3ccccc3)cc2C1=O
InChIInChI=1S/C27H26N2O4/c1-18-9-6-7-12-24(18)29-26(31)22-14-13-21(17-23(22)27(29)32)25(30)28-15-8-16-33-19(2)20-10-4-3-5-11-20/h3-7,9-14,17,19H,8,15-16H2,1-2H3,(H,28,30)
InChIKeyKEJIOKZSLNUIGW-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.69
Rot. Bonds8

About 2-(2-methylphenyl)-1,3-dioxo-N-[3-(1-phenylethoxy)propyl]isoindole-5-carboxamide

2-(2-methylphenyl)-1,3-dioxo-N-[3-(1-phenylethoxy)propyl]isoindole-5-carboxamide (PubChem CID 46557209) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-(2-methylphenyl)-1,3-dioxo-N-[3-(1-phenylethoxy)propyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name2-(2-methylphenyl)-1,3-dioxo-N-[3-(1-phenylethoxy)propyl]isoindole-5-carboxamide
PubChem CID46557209
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name2-(2-methylphenyl)-1,3-dioxo-N-[3-(1-phenylethoxy)propyl]isoindole-5-carboxamide
SMILESCc1ccccc1N1C(=O)c2ccc(C(=O)NCCCOC(C)c3ccccc3)cc2C1=O
InChIInChI=1S/C27H26N2O4/c1-18-9-6-7-12-24(18)29-26(31)22-14-13-21(17-23(22)27(29)32)25(30)28-15-8-16-33-19(2)20-10-4-3-5-11-20/h3-7,9-14,17,19H,8,15-16H2,1-2H3,(H,28,30)
InChIKeyKEJIOKZSLNUIGW-UHFFFAOYSA-N
XLogP4.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-methyl-1,3-dioxo-N-[3-(1-phenylethoxy)propyl]isoindole-5-carboxamide
CID 46536752
2-(2-methylphenyl)-N-[(2-methylphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 9488931
2-benzyl-1,3-dioxo-N-(3-propan-2-yloxypropyl)isoindole-5-carboxamide
CID 31306194
N-[(4-methoxyphenyl)methyl]-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 7959601
3,4-diethoxy-N-[3-(1-phenylethoxy)propyl]benzamide
CID 46421326
2-(2-methylphenyl)-1,3-dioxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]isoindole-5-carboxamide
CID 39540741
N-tert-butyl-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 4793298
4-methoxy-N-[3-(1-phenylethoxy)propyl]benzamide
CID 42942710
2-(2,5-dimethylphenyl)-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-carboxamide
CID 119433889
[2-(butylamino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593286
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593270
2-(2-methylphenyl)-1,3-dioxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]isoindole-5-carboxamide
CID 46473145

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-1,3-dioxo-N-[3-(1-phenylethoxy)propyl]isoindole-5-carboxamide?
The IUPAC name of 2-(2-methylphenyl)-1,3-dioxo-N-[3-(1-phenylethoxy)propyl]isoindole-5-carboxamide (CID 46557209) is 2-(2-methylphenyl)-1,3-dioxo-N-[3-(1-phenylethoxy)propyl]isoindole-5-carboxamide.
What is the SMILES notation for 2-(2-methylphenyl)-1,3-dioxo-N-[3-(1-phenylethoxy)propyl]isoindole-5-carboxamide?
The canonical SMILES for 2-(2-methylphenyl)-1,3-dioxo-N-[3-(1-phenylethoxy)propyl]isoindole-5-carboxamide is Cc1ccccc1N1C(=O)c2ccc(C(=O)NCCCOC(C)c3ccccc3)cc2C1=O.
What is the InChIKey of 2-(2-methylphenyl)-1,3-dioxo-N-[3-(1-phenylethoxy)propyl]isoindole-5-carboxamide?
The InChIKey is KEJIOKZSLNUIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-18-9-6-7-12-24(18)29-26(31)22-14-13-21(17-23(22)27(29)32)25(30)28-15-8-16-33-19(2)20-10-4-3-5-11-20/h3-7,9-14,17,19H,8,15-16H2,1-2H3,(H,28,30).
What are the key properties of 2-(2-methylphenyl)-1,3-dioxo-N-[3-(1-phenylethoxy)propyl]isoindole-5-carboxamide?
2-(2-methylphenyl)-1,3-dioxo-N-[3-(1-phenylethoxy)propyl]isoindole-5-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-1,3-dioxo-N-[3-(1-phenylethoxy)propyl]isoindole-5-carboxamide is sourced from PubChem (CID 46557209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).