2-[4-[benzyl(ethyl)amino]butyl]-5-nitroisoindole-1,3-dione

C21H23N3O4 — CID 14985661

IUPAC2-[4-[benzyl(ethyl)amino]butyl]-5-nitroisoindole-1,3-dione
SMILESCCN(CCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1ccccc1
InChIInChI=1S/C21H23N3O4/c1-2-22(15-16-8-4-3-5-9-16)12-6-7-13-23-20(25)18-11-10-17(24(27)28)14-19(18)21(23)26/h3-5,8-11,14H,2,6-7,12-13,15H2,1H3
InChIKeyCBLAONNKBSJWDQ-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.49
Rot. Bonds9

About 2-[4-[benzyl(ethyl)amino]butyl]-5-nitroisoindole-1,3-dione

2-[4-[benzyl(ethyl)amino]butyl]-5-nitroisoindole-1,3-dione (PubChem CID 14985661) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[4-[benzyl(ethyl)amino]butyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[benzyl(ethyl)amino]butyl]-5-nitroisoindole-1,3-dione
PubChem CID14985661
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name2-[4-[benzyl(ethyl)amino]butyl]-5-nitroisoindole-1,3-dione
SMILESCCN(CCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1ccccc1
InChIInChI=1S/C21H23N3O4/c1-2-22(15-16-8-4-3-5-9-16)12-6-7-13-23-20(25)18-11-10-17(24(27)28)14-19(18)21(23)26/h3-5,8-11,14H,2,6-7,12-13,15H2,1H3
InChIKeyCBLAONNKBSJWDQ-UHFFFAOYSA-N
XLogP3.49
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.49
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-[4-[benzyl(ethyl)amino]butyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[4-[benzyl(ethyl)amino]butyl]-5-nitroisoindole-1,3-dione (CID 14985661) is 2-[4-[benzyl(ethyl)amino]butyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-[benzyl(ethyl)amino]butyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[4-[benzyl(ethyl)amino]butyl]-5-nitroisoindole-1,3-dione is CCN(CCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1ccccc1.
What is the InChIKey of 2-[4-[benzyl(ethyl)amino]butyl]-5-nitroisoindole-1,3-dione?
The InChIKey is CBLAONNKBSJWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-2-22(15-16-8-4-3-5-9-16)12-6-7-13-23-20(25)18-11-10-17(24(27)28)14-19(18)21(23)26/h3-5,8-11,14H,2,6-7,12-13,15H2,1H3.
What are the key properties of 2-[4-[benzyl(ethyl)amino]butyl]-5-nitroisoindole-1,3-dione?
2-[4-[benzyl(ethyl)amino]butyl]-5-nitroisoindole-1,3-dione has a molecular weight of 381.43 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[benzyl(ethyl)amino]butyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 14985661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).