4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenoxy]methyl]-N,N-dimethylbenzamide

C26H28N2O3 — CID 168879327

IUPAC4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenoxy]methyl]-N,N-dimethylbenzamide
SMILESCOc1cc(CN2Cc3ccccc3C2)ccc1OCc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C26H28N2O3/c1-27(2)26(29)21-11-8-19(9-12-21)18-31-24-13-10-20(14-25(24)30-3)15-28-16-22-6-4-5-7-23(22)17-28/h4-14H,15-18H2,1-3H3
InChIKeyIGNJNHMUYSQIAE-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.49
Rot. Bonds7

About 4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenoxy]methyl]-N,N-dimethylbenzamide

4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenoxy]methyl]-N,N-dimethylbenzamide (PubChem CID 168879327) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenoxy]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenoxy]methyl]-N,N-dimethylbenzamide
PubChem CID168879327
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenoxy]methyl]-N,N-dimethylbenzamide
SMILESCOc1cc(CN2Cc3ccccc3C2)ccc1OCc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C26H28N2O3/c1-27(2)26(29)21-11-8-19(9-12-21)18-31-24-13-10-20(14-25(24)30-3)15-28-16-22-6-4-5-7-23(22)17-28/h4-14H,15-18H2,1-3H3
InChIKeyIGNJNHMUYSQIAE-UHFFFAOYSA-N
XLogP4.49
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-ethoxyphenoxy]methyl]-N,N-dimethylbenzamide
CID 168879371
4-[[5-(1,3-dihydroisoindol-2-ylmethyl)quinolin-8-yl]oxymethyl]-N,N-dimethylbenzamide
CID 168879290
4-[(4-chlorophenyl)methoxy]-3-methoxy-N,N-dimethylbenzamide
CID 27678333
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid
CID 23724207
1-[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfanylphenoxy]methyl]phenyl]ethanone
CID 166850819
4-(1,3-dihydroisoindol-2-ylmethyl)-2,6-dimethoxyphenol
CID 82958668
3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 2930889
N-benzyl-N-(2-hydroxyethyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 2903593
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 23724334
4-[(2-chlorophenyl)methoxy]-3-methoxy-N,N-dimethylbenzamide
CID 7780134

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenoxy]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenoxy]methyl]-N,N-dimethylbenzamide (CID 168879327) is 4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenoxy]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenoxy]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenoxy]methyl]-N,N-dimethylbenzamide is COc1cc(CN2Cc3ccccc3C2)ccc1OCc1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of 4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenoxy]methyl]-N,N-dimethylbenzamide?
The InChIKey is IGNJNHMUYSQIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-27(2)26(29)21-11-8-19(9-12-21)18-31-24-13-10-20(14-25(24)30-3)15-28-16-22-6-4-5-7-23(22)17-28/h4-14H,15-18H2,1-3H3.
What are the key properties of 4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenoxy]methyl]-N,N-dimethylbenzamide?
4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenoxy]methyl]-N,N-dimethylbenzamide has a molecular weight of 416.52 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenoxy]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 168879327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).