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

C22H25N3O4 — CID 14985666

IUPAC2-[4-[benzyl(propyl)amino]butyl]-5-nitroisoindole-1,3-dione
SMILESCCCN(CCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1ccccc1
InChIInChI=1S/C22H25N3O4/c1-2-12-23(16-17-8-4-3-5-9-17)13-6-7-14-24-21(26)19-11-10-18(25(28)29)15-20(19)22(24)27/h3-5,8-11,15H,2,6-7,12-14,16H2,1H3
InChIKeyANFDDEYXZCRKOZ-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.88
Rot. Bonds10

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

2-[4-[benzyl(propyl)amino]butyl]-5-nitroisoindole-1,3-dione (PubChem CID 14985666) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[4-[benzyl(propyl)amino]butyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[benzyl(propyl)amino]butyl]-5-nitroisoindole-1,3-dione
PubChem CID14985666
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name2-[4-[benzyl(propyl)amino]butyl]-5-nitroisoindole-1,3-dione
SMILESCCCN(CCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1ccccc1
InChIInChI=1S/C22H25N3O4/c1-2-12-23(16-17-8-4-3-5-9-17)13-6-7-14-24-21(26)19-11-10-18(25(28)29)15-20(19)22(24)27/h3-5,8-11,15H,2,6-7,12-14,16H2,1H3
InChIKeyANFDDEYXZCRKOZ-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[benzyl(propyl)amino]butyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[4-[benzyl(propyl)amino]butyl]-5-nitroisoindole-1,3-dione (CID 14985666) is 2-[4-[benzyl(propyl)amino]butyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-[benzyl(propyl)amino]butyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[4-[benzyl(propyl)amino]butyl]-5-nitroisoindole-1,3-dione is CCCN(CCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1ccccc1.
What is the InChIKey of 2-[4-[benzyl(propyl)amino]butyl]-5-nitroisoindole-1,3-dione?
The InChIKey is ANFDDEYXZCRKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-2-12-23(16-17-8-4-3-5-9-17)13-6-7-14-24-21(26)19-11-10-18(25(28)29)15-20(19)22(24)27/h3-5,8-11,15H,2,6-7,12-14,16H2,1H3.
What are the key properties of 2-[4-[benzyl(propyl)amino]butyl]-5-nitroisoindole-1,3-dione?
2-[4-[benzyl(propyl)amino]butyl]-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-[4-[benzyl(propyl)amino]butyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 14985666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).