1-(4-ethylanilino)-N-(4-ethylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide

C28H31N3O3 — CID 15945445

IUPAC1-(4-ethylanilino)-N-(4-ethylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide
SMILESCCc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CCOC)C3Nc2ccc(CC)cc2)cc1
InChIInChI=1S/C28H31N3O3/c1-4-19-6-11-22(12-7-19)29-26-24-15-10-21(18-25(24)28(33)31(26)16-17-34-3)27(32)30-23-13-8-20(5-2)9-14-23/h6-15,18,26,29H,4-5,16-17H2,1-3H3,(H,30,32)
InChIKeyYFWODFJBMKEODW-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.28
Rot. Bonds9

About 1-(4-ethylanilino)-N-(4-ethylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide

1-(4-ethylanilino)-N-(4-ethylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide (PubChem CID 15945445) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 1-(4-ethylanilino)-N-(4-ethylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Name1-(4-ethylanilino)-N-(4-ethylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide
PubChem CID15945445
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name1-(4-ethylanilino)-N-(4-ethylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide
SMILESCCc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CCOC)C3Nc2ccc(CC)cc2)cc1
InChIInChI=1S/C28H31N3O3/c1-4-19-6-11-22(12-7-19)29-26-24-15-10-21(18-25(24)28(33)31(26)16-17-34-3)27(32)30-23-13-8-20(5-2)9-14-23/h6-15,18,26,29H,4-5,16-17H2,1-3H3,(H,30,32)
InChIKeyYFWODFJBMKEODW-UHFFFAOYSA-N
XLogP5.28
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329880
1-(4-methylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329887
3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 5329888
3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]urea
CID 5329889
1-(3-chlorophenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329890
1-(3-ethylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329891
1-(3-fluorophenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329892
1-(3-cyanophenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329894
1-(3,4-dimethylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329895
1-(3,5-dimethylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329896
3-2,3-dihydro-1H-inden-5-yl-1-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329897
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329898

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylanilino)-N-(4-ethylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide?
The IUPAC name of 1-(4-ethylanilino)-N-(4-ethylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide (CID 15945445) is 1-(4-ethylanilino)-N-(4-ethylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide.
What is the SMILES notation for 1-(4-ethylanilino)-N-(4-ethylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide?
The canonical SMILES for 1-(4-ethylanilino)-N-(4-ethylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide is CCc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CCOC)C3Nc2ccc(CC)cc2)cc1.
What is the InChIKey of 1-(4-ethylanilino)-N-(4-ethylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide?
The InChIKey is YFWODFJBMKEODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-4-19-6-11-22(12-7-19)29-26-24-15-10-21(18-25(24)28(33)31(26)16-17-34-3)27(32)30-23-13-8-20(5-2)9-14-23/h6-15,18,26,29H,4-5,16-17H2,1-3H3,(H,30,32).
What are the key properties of 1-(4-ethylanilino)-N-(4-ethylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide?
1-(4-ethylanilino)-N-(4-ethylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide has a molecular weight of 457.57 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylanilino)-N-(4-ethylphenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxamide is sourced from PubChem (CID 15945445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).