2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione

C48H58N4O6 — CID 25149264

IUPAC2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
SMILESCCN(CCCCCCN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(CCCCCCN(CC)Cc3ccccc3OC)C4=O)cc2C1=O)Cc1ccccc1OC
InChIInChI=1S/C48H58N4O6/c1-5-49(33-37-19-11-13-21-43(37)57-3)27-15-7-9-17-29-51-45(53)39-25-23-35(31-41(39)47(51)55)36-24-26-40-42(32-36)48(56)52(46(40)54)30-18-10-8-16-28-50(6-2)34-38-20-12-14-22-44(38)58-4/h11-14,19-26,31-32H,5-10,15-18,27-30,33-34H2,1-4H3
InChIKeyBLQXTZGJGNTPNF-UHFFFAOYSA-N
MW787.01 g/mol
LogP8.73
Rot. Bonds23

About 2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione

2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione (PubChem CID 25149264) has the molecular formula C48H58N4O6 and a molecular weight of 787.01 g/mol. Its IUPAC name is 2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
PubChem CID25149264
Molecular FormulaC48H58N4O6
Molecular Weight787.01 g/mol
Exact Mass786.44
IUPAC Name2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
SMILESCCN(CCCCCCN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(CCCCCCN(CC)Cc3ccccc3OC)C4=O)cc2C1=O)Cc1ccccc1OC
InChIInChI=1S/C48H58N4O6/c1-5-49(33-37-19-11-13-21-43(37)57-3)27-15-7-9-17-29-51-45(53)39-25-23-35(31-41(39)47(51)55)36-24-26-40-42(32-36)48(56)52(46(40)54)30-18-10-8-16-28-50(6-2)34-38-20-12-14-22-44(38)58-4/h11-14,19-26,31-32H,5-10,15-18,27-30,33-34H2,1-4H3
InChIKeyBLQXTZGJGNTPNF-UHFFFAOYSA-N
XLogP8.73
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.01
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?
The IUPAC name of 2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione (CID 25149264) is 2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione is CCN(CCCCCCN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(CCCCCCN(CC)Cc3ccccc3OC)C4=O)cc2C1=O)Cc1ccccc1OC.
What is the InChIKey of 2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?
The InChIKey is BLQXTZGJGNTPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N4O6/c1-5-49(33-37-19-11-13-21-43(37)57-3)27-15-7-9-17-29-51-45(53)39-25-23-35(31-41(39)47(51)55)36-24-26-40-42(32-36)48(56)52(46(40)54)30-18-10-8-16-28-50(6-2)34-38-20-12-14-22-44(38)58-4/h11-14,19-26,31-32H,5-10,15-18,27-30,33-34H2,1-4H3.
What are the key properties of 2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?
2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione has a molecular weight of 787.01 g/mol, XLogP of 8.73, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 25149264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).