2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-N-(2-methoxyethyl)-1,3-dihydroisoindole-4-carboxamide

C24H32N2O4 — CID 118283024

IUPAC2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-N-(2-methoxyethyl)-1,3-dihydroisoindole-4-carboxamide
SMILESCOCCNC(=O)c1cccc2c1CN(C(C)(C)CCc1ccc(O)c(OC)c1)C2
InChIInChI=1S/C24H32N2O4/c1-24(2,11-10-17-8-9-21(27)22(14-17)30-4)26-15-18-6-5-7-19(20(18)16-26)23(28)25-12-13-29-3/h5-9,14,27H,10-13,15-16H2,1-4H3,(H,25,28)
InChIKeyHEPHASPZCGRUAG-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.50
Rot. Bonds9

About 2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-N-(2-methoxyethyl)-1,3-dihydroisoindole-4-carboxamide

2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-N-(2-methoxyethyl)-1,3-dihydroisoindole-4-carboxamide (PubChem CID 118283024) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-N-(2-methoxyethyl)-1,3-dihydroisoindole-4-carboxamide.

Molecular Properties

Compound Name2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-N-(2-methoxyethyl)-1,3-dihydroisoindole-4-carboxamide
PubChem CID118283024
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-N-(2-methoxyethyl)-1,3-dihydroisoindole-4-carboxamide
SMILESCOCCNC(=O)c1cccc2c1CN(C(C)(C)CCc1ccc(O)c(OC)c1)C2
InChIInChI=1S/C24H32N2O4/c1-24(2,11-10-17-8-9-21(27)22(14-17)30-4)26-15-18-6-5-7-19(20(18)16-26)23(28)25-12-13-29-3/h5-9,14,27H,10-13,15-16H2,1-4H3,(H,25,28)
InChIKeyHEPHASPZCGRUAG-UHFFFAOYSA-N
XLogP3.50
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;methane
CID 162193579
2-[4-[4-hydroxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-2-methylbutan-2-yl]-N,N-dimethyl-1,3-dihydroisoindole-4-carboxamide
CID 118282980
prop-2-enyl 4-[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindole-4-carbonyl]piperazine-1-carboxylate
CID 142475202
2-methoxy-4-[3-methyl-3-[4-[methyl(methylidene)-λ4-sulfanyl]-1,3-dihydroisoindol-2-yl]butyl]phenol
CID 165134934
4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenol;[4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenyl] N,N-dimethylcarbamate;[4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 159082266
phenyl 4-[2-[4-(3-methoxy-4-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindole-4-carbonyl]piperazine-1-carboxylate
CID 171588776
[2-[4-(3,4-dihydroxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone
CID 123980132
4-[3-methyl-3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-dihydroisoindol-2-yl]butyl]-2-(trifluoromethoxy)phenol
CID 163403242
[2-[4-[4-hydroxy-3-(trifluoromethoxy)phenyl]-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate
CID 139208783
4-[3-[5-(benzenesulfonyl)-1,3-dihydroisoindol-2-yl]-3-methylbutyl]-2-methoxyphenol
CID 118282999
[2-[4-(4-hydroxy-3-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate
CID 129155623
2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol
CID 118282814

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-N-(2-methoxyethyl)-1,3-dihydroisoindole-4-carboxamide?
The IUPAC name of 2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-N-(2-methoxyethyl)-1,3-dihydroisoindole-4-carboxamide (CID 118283024) is 2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-N-(2-methoxyethyl)-1,3-dihydroisoindole-4-carboxamide.
What is the SMILES notation for 2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-N-(2-methoxyethyl)-1,3-dihydroisoindole-4-carboxamide?
The canonical SMILES for 2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-N-(2-methoxyethyl)-1,3-dihydroisoindole-4-carboxamide is COCCNC(=O)c1cccc2c1CN(C(C)(C)CCc1ccc(O)c(OC)c1)C2.
What is the InChIKey of 2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-N-(2-methoxyethyl)-1,3-dihydroisoindole-4-carboxamide?
The InChIKey is HEPHASPZCGRUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-24(2,11-10-17-8-9-21(27)22(14-17)30-4)26-15-18-6-5-7-19(20(18)16-26)23(28)25-12-13-29-3/h5-9,14,27H,10-13,15-16H2,1-4H3,(H,25,28).
What are the key properties of 2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-N-(2-methoxyethyl)-1,3-dihydroisoindole-4-carboxamide?
2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-N-(2-methoxyethyl)-1,3-dihydroisoindole-4-carboxamide has a molecular weight of 412.53 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-N-(2-methoxyethyl)-1,3-dihydroisoindole-4-carboxamide is sourced from PubChem (CID 118283024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).