N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

C35H32N2O4 — CID 70031762

IUPACN-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESCOc1ccc(CC2CCc3ccccc3C2N(Cc2ccccc2)C(=O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C35H32N2O4/c1-41-28-19-15-24(16-20-28)21-27-18-17-26-11-5-6-12-29(26)33(27)36(22-25-9-3-2-4-10-25)32(38)23-37-34(39)30-13-7-8-14-31(30)35(37)40/h2-16,19-20,27,33H,17-18,21-23H2,1H3
InChIKeyLNPSZZQEVJBSEO-UHFFFAOYSA-N
MW544.65 g/mol
LogP5.87
Rot. Bonds8

About N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (PubChem CID 70031762) has the molecular formula C35H32N2O4 and a molecular weight of 544.65 g/mol. Its IUPAC name is N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
PubChem CID70031762
Molecular FormulaC35H32N2O4
Molecular Weight544.65 g/mol
Exact Mass544.24
IUPAC NameN-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESCOc1ccc(CC2CCc3ccccc3C2N(Cc2ccccc2)C(=O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C35H32N2O4/c1-41-28-19-15-24(16-20-28)21-27-18-17-26-11-5-6-12-29(26)33(27)36(22-25-9-3-2-4-10-25)32(38)23-37-34(39)30-13-7-8-14-31(30)35(37)40/h2-16,19-20,27,33H,17-18,21-23H2,1H3
InChIKeyLNPSZZQEVJBSEO-UHFFFAOYSA-N
XLogP5.87
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The IUPAC name of N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (CID 70031762) is N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is COc1ccc(CC2CCc3ccccc3C2N(Cc2ccccc2)C(=O)CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The InChIKey is LNPSZZQEVJBSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O4/c1-41-28-19-15-24(16-20-28)21-27-18-17-26-11-5-6-12-29(26)33(27)36(22-25-9-3-2-4-10-25)32(38)23-37-34(39)30-13-7-8-14-31(30)35(37)40/h2-16,19-20,27,33H,17-18,21-23H2,1H3.
What are the key properties of N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide has a molecular weight of 544.65 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is sourced from PubChem (CID 70031762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).