2-benzyl-5-[[4-(diethylamino)phenyl]diazenyl]isoindole-1,3-dione

C25H24N4O2 — CID 101452712

IUPAC2-benzyl-5-[[4-(diethylamino)phenyl]diazenyl]isoindole-1,3-dione
SMILESCCN(CC)c1ccc(/N=N/c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1
InChIInChI=1S/C25H24N4O2/c1-3-28(4-2)21-13-10-19(11-14-21)26-27-20-12-15-22-23(16-20)25(31)29(24(22)30)17-18-8-6-5-7-9-18/h5-16H,3-4,17H2,1-2H3/b27-26+
InChIKeyNOKQUODHFJJLJA-CYYJNZCTSA-N
MW412.49 g/mol
LogP5.74
Rot. Bonds7

About 2-benzyl-5-[[4-(diethylamino)phenyl]diazenyl]isoindole-1,3-dione

2-benzyl-5-[[4-(diethylamino)phenyl]diazenyl]isoindole-1,3-dione (PubChem CID 101452712) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-benzyl-5-[[4-(diethylamino)phenyl]diazenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-benzyl-5-[[4-(diethylamino)phenyl]diazenyl]isoindole-1,3-dione
PubChem CID101452712
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name2-benzyl-5-[[4-(diethylamino)phenyl]diazenyl]isoindole-1,3-dione
SMILESCCN(CC)c1ccc(/N=N/c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1
InChIInChI=1S/C25H24N4O2/c1-3-28(4-2)21-13-10-19(11-14-21)26-27-20-12-15-22-23(16-20)25(31)29(24(22)30)17-18-8-6-5-7-9-18/h5-16H,3-4,17H2,1-2H3/b27-26+
InChIKeyNOKQUODHFJJLJA-CYYJNZCTSA-N
XLogP5.74
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-N-ethyl-N-(2-methylprop-2-enyl)-1,3-dioxoisoindole-5-carboxamide
CID 31832326
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
2-benzyl-N-ethyl-1,3-dioxo-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide
CID 46430983
N,N-diethyl-4-[[4-(methylideneamino)phenyl]diazenyl]aniline
CID 140607759
2-benzyl-5,6-dimethoxyisoindole-1,3-dione
CID 91665603
(N-ethyl-4-phenyldiazenylanilino)methanol
CID 59882366
4,6-dibromo-5-[[4-(diethylamino)phenyl]diazenyl]-2-propylisoindole-1,3-dione
CID 101452714
2-benzyl-1,3-dioxo-N-phenyl-N-prop-2-enylisoindole-5-carboxamide
CID 55551272
5-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136609205
5-(1-adamantyl)-2-benzylisoindole-1,3-dione
CID 3961329
2-[5-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-1,3-dioxoisoindol-2-yl]acetic acid
CID 101435283
1-benzyl-5,7-dichloro-3-[4-(diethylamino)phenyl]-3-methylquinoline-2,4-dione
CID 68830514

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[[4-(diethylamino)phenyl]diazenyl]isoindole-1,3-dione?
The IUPAC name of 2-benzyl-5-[[4-(diethylamino)phenyl]diazenyl]isoindole-1,3-dione (CID 101452712) is 2-benzyl-5-[[4-(diethylamino)phenyl]diazenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-benzyl-5-[[4-(diethylamino)phenyl]diazenyl]isoindole-1,3-dione?
The canonical SMILES for 2-benzyl-5-[[4-(diethylamino)phenyl]diazenyl]isoindole-1,3-dione is CCN(CC)c1ccc(/N=N/c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1.
What is the InChIKey of 2-benzyl-5-[[4-(diethylamino)phenyl]diazenyl]isoindole-1,3-dione?
The InChIKey is NOKQUODHFJJLJA-CYYJNZCTSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-3-28(4-2)21-13-10-19(11-14-21)26-27-20-12-15-22-23(16-20)25(31)29(24(22)30)17-18-8-6-5-7-9-18/h5-16H,3-4,17H2,1-2H3/b27-26+.
What are the key properties of 2-benzyl-5-[[4-(diethylamino)phenyl]diazenyl]isoindole-1,3-dione?
2-benzyl-5-[[4-(diethylamino)phenyl]diazenyl]isoindole-1,3-dione has a molecular weight of 412.49 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[[4-(diethylamino)phenyl]diazenyl]isoindole-1,3-dione is sourced from PubChem (CID 101452712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).