2-[6-[benzyl(methyl)amino]hexyl]-5-nitroisoindole-1,3-dione

C22H25N3O4 — CID 14985635

IUPAC2-[6-[benzyl(methyl)amino]hexyl]-5-nitroisoindole-1,3-dione
SMILESCN(CCCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1ccccc1
InChIInChI=1S/C22H25N3O4/c1-23(16-17-9-5-4-6-10-17)13-7-2-3-8-14-24-21(26)19-12-11-18(25(28)29)15-20(19)22(24)27/h4-6,9-12,15H,2-3,7-8,13-14,16H2,1H3
InChIKeyNMLQTPTVAXQFPQ-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.88
Rot. Bonds10

About 2-[6-[benzyl(methyl)amino]hexyl]-5-nitroisoindole-1,3-dione

2-[6-[benzyl(methyl)amino]hexyl]-5-nitroisoindole-1,3-dione (PubChem CID 14985635) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[6-[benzyl(methyl)amino]hexyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[benzyl(methyl)amino]hexyl]-5-nitroisoindole-1,3-dione
PubChem CID14985635
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name2-[6-[benzyl(methyl)amino]hexyl]-5-nitroisoindole-1,3-dione
SMILESCN(CCCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1ccccc1
InChIInChI=1S/C22H25N3O4/c1-23(16-17-9-5-4-6-10-17)13-7-2-3-8-14-24-21(26)19-12-11-18(25(28)29)15-20(19)22(24)27/h4-6,9-12,15H,2-3,7-8,13-14,16H2,1H3
InChIKeyNMLQTPTVAXQFPQ-UHFFFAOYSA-N
XLogP3.88
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-Nitro-N-methylphthalimide
CID 92321
Pinafide
CID 327045
4-Nitrophthalimide
CID 6969
5-amino-2-methyl-2,3-dihydro-1H-isoindole-1,3-dione
CID 726931
13-Nitro-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-8-one
CID 25190929
14-Nitro-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-8-one
CID 25190930
N-Methyl-2-(3-nitro-phenyl)-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 10316899
5-(Dimethylamino)-2-[4-(dimethylamino)phenyl]isoindole-1,3-dione
CID 25270867
1H-Isoindole-1,3(2H)-dione, 5-(dimethylamino)-2-methyl-
CID 657642
1-(4-Nitrobenzoyl)indoline
CID 722560
1h-Isoindole-1,3(2h)-dione, 4-nitro-2-phenyl-
CID 272783
ST069835
CID 3150901

Frequently Asked Questions

What is the IUPAC name of 2-[6-[benzyl(methyl)amino]hexyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[6-[benzyl(methyl)amino]hexyl]-5-nitroisoindole-1,3-dione (CID 14985635) is 2-[6-[benzyl(methyl)amino]hexyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[6-[benzyl(methyl)amino]hexyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[6-[benzyl(methyl)amino]hexyl]-5-nitroisoindole-1,3-dione is CN(CCCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1ccccc1.
What is the InChIKey of 2-[6-[benzyl(methyl)amino]hexyl]-5-nitroisoindole-1,3-dione?
The InChIKey is NMLQTPTVAXQFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-23(16-17-9-5-4-6-10-17)13-7-2-3-8-14-24-21(26)19-12-11-18(25(28)29)15-20(19)22(24)27/h4-6,9-12,15H,2-3,7-8,13-14,16H2,1H3.
What are the key properties of 2-[6-[benzyl(methyl)amino]hexyl]-5-nitroisoindole-1,3-dione?
2-[6-[benzyl(methyl)amino]hexyl]-5-nitroisoindole-1,3-dione has a molecular weight of 395.46 g/mol, XLogP of 3.88, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[benzyl(methyl)amino]hexyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 14985635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).