2-[(2-methoxyphenyl)methyl]-N-(2-methyl-6-propan-2-ylphenyl)-3-oxo-1H-isoindole-1-carboxamide

C27H28N2O3 — CID 24803934

IUPAC2-[(2-methoxyphenyl)methyl]-N-(2-methyl-6-propan-2-ylphenyl)-3-oxo-1H-isoindole-1-carboxamide
SMILESCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)Nc1c(C)cccc1C(C)C
InChIInChI=1S/C27H28N2O3/c1-17(2)20-14-9-10-18(3)24(20)28-26(30)25-21-12-6-7-13-22(21)27(31)29(25)16-19-11-5-8-15-23(19)32-4/h5-15,17,25H,16H2,1-4H3,(H,28,30)
InChIKeyNNZHZLUSLKOZDO-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.46
Rot. Bonds6

About 2-[(2-methoxyphenyl)methyl]-N-(2-methyl-6-propan-2-ylphenyl)-3-oxo-1H-isoindole-1-carboxamide

2-[(2-methoxyphenyl)methyl]-N-(2-methyl-6-propan-2-ylphenyl)-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 24803934) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methyl]-N-(2-methyl-6-propan-2-ylphenyl)-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methyl]-N-(2-methyl-6-propan-2-ylphenyl)-3-oxo-1H-isoindole-1-carboxamide
PubChem CID24803934
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name2-[(2-methoxyphenyl)methyl]-N-(2-methyl-6-propan-2-ylphenyl)-3-oxo-1H-isoindole-1-carboxamide
SMILESCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)Nc1c(C)cccc1C(C)C
InChIInChI=1S/C27H28N2O3/c1-17(2)20-14-9-10-18(3)24(20)28-26(30)25-21-12-6-7-13-22(21)27(31)29(25)16-19-11-5-8-15-23(19)32-4/h5-15,17,25H,16H2,1-4H3,(H,28,30)
InChIKeyNNZHZLUSLKOZDO-UHFFFAOYSA-N
XLogP5.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,6-dimethylphenyl)-2-[2-(2-methoxyphenyl)ethyl]-3-oxo-1H-isoindole-1-carboxamide
CID 91252837
N-(2,6-dimethylphenyl)-2-[(2-hydroxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 24803449
(1S)-N-[(2-methoxyphenyl)methyl]-3-oxo-2-(4-propan-2-ylphenyl)-1H-isoindole-1-carboxamide
CID 92730805
(4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606369
N-(2,6-dimethylphenyl)-3-oxo-2-[2-[3-(trifluoromethyl)phenoxy]propyl]-1H-isoindole-1-carboxamide
CID 68844195
N-[2,6-di(propan-2-yl)phenyl]-2-(2-methoxyphenyl)acetamide
CID 4793295
(2S)-2-(2-ethylphenoxy)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 92674551
1-[2-(2,3-dimethoxyphenyl)ethyl]-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 3518744
N-(2,6-dimethylphenyl)-2-[(2R)-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-3-oxo-1H-isoindole-1-carboxamide
CID 24803609
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606397
2-methoxy-N-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]benzamide
CID 112997388
2-benzyl-N-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxamide
CID 44552144

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methyl]-N-(2-methyl-6-propan-2-ylphenyl)-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of 2-[(2-methoxyphenyl)methyl]-N-(2-methyl-6-propan-2-ylphenyl)-3-oxo-1H-isoindole-1-carboxamide (CID 24803934) is 2-[(2-methoxyphenyl)methyl]-N-(2-methyl-6-propan-2-ylphenyl)-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-[(2-methoxyphenyl)methyl]-N-(2-methyl-6-propan-2-ylphenyl)-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-[(2-methoxyphenyl)methyl]-N-(2-methyl-6-propan-2-ylphenyl)-3-oxo-1H-isoindole-1-carboxamide is COc1ccccc1CN1C(=O)c2ccccc2C1C(=O)Nc1c(C)cccc1C(C)C.
What is the InChIKey of 2-[(2-methoxyphenyl)methyl]-N-(2-methyl-6-propan-2-ylphenyl)-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is NNZHZLUSLKOZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-17(2)20-14-9-10-18(3)24(20)28-26(30)25-21-12-6-7-13-22(21)27(31)29(25)16-19-11-5-8-15-23(19)32-4/h5-15,17,25H,16H2,1-4H3,(H,28,30).
What are the key properties of 2-[(2-methoxyphenyl)methyl]-N-(2-methyl-6-propan-2-ylphenyl)-3-oxo-1H-isoindole-1-carboxamide?
2-[(2-methoxyphenyl)methyl]-N-(2-methyl-6-propan-2-ylphenyl)-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 428.53 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methyl]-N-(2-methyl-6-propan-2-ylphenyl)-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 24803934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).