2-[6-[2-[methyl-[(3-nitrophenyl)methyl]amino]ethoxy]hexyl]isoindole-1,3-dione

C24H29N3O5 — CID 67453315

IUPAC2-[6-[2-[methyl-[(3-nitrophenyl)methyl]amino]ethoxy]hexyl]isoindole-1,3-dione
SMILESCN(CCOCCCCCCN1C(=O)c2ccccc2C1=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H29N3O5/c1-25(18-19-9-8-10-20(17-19)27(30)31)14-16-32-15-7-3-2-6-13-26-23(28)21-11-4-5-12-22(21)24(26)29/h4-5,8-12,17H,2-3,6-7,13-16,18H2,1H3
InChIKeyFJFUTGJOGKTVGN-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.90
Rot. Bonds13

About 2-[6-[2-[methyl-[(3-nitrophenyl)methyl]amino]ethoxy]hexyl]isoindole-1,3-dione

2-[6-[2-[methyl-[(3-nitrophenyl)methyl]amino]ethoxy]hexyl]isoindole-1,3-dione (PubChem CID 67453315) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-[6-[2-[methyl-[(3-nitrophenyl)methyl]amino]ethoxy]hexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[2-[methyl-[(3-nitrophenyl)methyl]amino]ethoxy]hexyl]isoindole-1,3-dione
PubChem CID67453315
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name2-[6-[2-[methyl-[(3-nitrophenyl)methyl]amino]ethoxy]hexyl]isoindole-1,3-dione
SMILESCN(CCOCCCCCCN1C(=O)c2ccccc2C1=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H29N3O5/c1-25(18-19-9-8-10-20(17-19)27(30)31)14-16-32-15-7-3-2-6-13-26-23(28)21-11-4-5-12-22(21)24(26)29/h4-5,8-12,17H,2-3,6-7,13-16,18H2,1H3
InChIKeyFJFUTGJOGKTVGN-UHFFFAOYSA-N
XLogP3.90
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[6-[(3-chlorophenyl)methyl-methylamino]hexyl]isoindole-1,3-dione;hydrochloride
CID 118729302
2-[5-(2-hydroxy-4-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 154108109
2-(5-pentoxypentyl)isoindole-1,3-dione
CID 139959537
2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]isoindole-1,3-dione
CID 18151772
2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione
CID 52634717
2-[4-[benzyl(propyl)amino]butyl]-5-nitroisoindole-1,3-dione
CID 14985666
2-(3-nitrophenyl)ethanamine;2-[2-(3-nitrophenyl)ethyl]isoindole-1,3-dione
CID 162171519
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
2-[7-(2,2-dimethylpropoxy)heptyl]isoindole-1,3-dione
CID 139959344
2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate
CID 2568002
11-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)undecanamide
CID 3354332

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[methyl-[(3-nitrophenyl)methyl]amino]ethoxy]hexyl]isoindole-1,3-dione?
The IUPAC name of 2-[6-[2-[methyl-[(3-nitrophenyl)methyl]amino]ethoxy]hexyl]isoindole-1,3-dione (CID 67453315) is 2-[6-[2-[methyl-[(3-nitrophenyl)methyl]amino]ethoxy]hexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-[2-[methyl-[(3-nitrophenyl)methyl]amino]ethoxy]hexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-[2-[methyl-[(3-nitrophenyl)methyl]amino]ethoxy]hexyl]isoindole-1,3-dione is CN(CCOCCCCCCN1C(=O)c2ccccc2C1=O)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[6-[2-[methyl-[(3-nitrophenyl)methyl]amino]ethoxy]hexyl]isoindole-1,3-dione?
The InChIKey is FJFUTGJOGKTVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-25(18-19-9-8-10-20(17-19)27(30)31)14-16-32-15-7-3-2-6-13-26-23(28)21-11-4-5-12-22(21)24(26)29/h4-5,8-12,17H,2-3,6-7,13-16,18H2,1H3.
What are the key properties of 2-[6-[2-[methyl-[(3-nitrophenyl)methyl]amino]ethoxy]hexyl]isoindole-1,3-dione?
2-[6-[2-[methyl-[(3-nitrophenyl)methyl]amino]ethoxy]hexyl]isoindole-1,3-dione has a molecular weight of 439.51 g/mol, XLogP of 3.90, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[methyl-[(3-nitrophenyl)methyl]amino]ethoxy]hexyl]isoindole-1,3-dione is sourced from PubChem (CID 67453315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).