4-amino-3-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;(E)-but-2-enedioic acid

C25H28N4O5 — CID 6450691

IUPAC4-amino-3-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;(E)-but-2-enedioic acid
SMILESCCN(CC)CCN1C(=O)c2ccccc2C1c1cc(C#N)ccc1N.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H24N4O.C4H4O4/c1-3-24(4-2)11-12-25-20(16-7-5-6-8-17(16)21(25)26)18-13-15(14-22)9-10-19(18)23;5-3(6)1-2-4(7)8/h5-10,13,20H,3-4,11-12,23H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHWZFVDJDALPHPI-WLHGVMLRSA-N
MW464.52 g/mol
LogP2.74
Rot. Bonds8

About 4-amino-3-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;(E)-but-2-enedioic acid

4-amino-3-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;(E)-but-2-enedioic acid (PubChem CID 6450691) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is 4-amino-3-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name4-amino-3-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;(E)-but-2-enedioic acid
PubChem CID6450691
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name4-amino-3-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;(E)-but-2-enedioic acid
SMILESCCN(CC)CCN1C(=O)c2ccccc2C1c1cc(C#N)ccc1N.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H24N4O.C4H4O4/c1-3-24(4-2)11-12-25-20(16-7-5-6-8-17(16)21(25)26)18-13-15(14-22)9-10-19(18)23;5-3(6)1-2-4(7)8/h5-10,13,20H,3-4,11-12,23H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHWZFVDJDALPHPI-WLHGVMLRSA-N
XLogP2.74
TPSA147.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Votracon
CID 5384146
1H-Isoindol-1-one, 2,3-dihydro-3-(2-aminophenyl)-2-(2-(diethylamino)ethyl)-, hydrochloridehydrate (4:8:1)
CID 3088028
Benzonitrile, 4-amino-3-(2-(2-(ethylamino)ethyl)-2,3-dihydro-3-oxo-1H-isoindol-1-yl)-, dihydrochloride
CID 3088055
1H-Isoindol-1-one, 2,3-dihydro-3-(2-aminophenyl)-2-(2-((1-methylethyl)amino)ethyl)-, (E)-2-butenedioate (1:1)
CID 6450690
1H-Isoindol-1-one, 2,3-dihydro-3-(2-amino-3,5-dimethylphenyl)-2-(2-(diethylamino)ethyl)-, dihydrochloride
CID 3088046
Benzonitrile, 4-amino-3-(2-(2-(diethylamino)ethyl)-2,3-dihydro-3-oxo-1H-isoindol-1-yl)-, monohydrochloride
CID 3088050
Benzonitrile, 4-amino-3-(2,3-dihydro-2-(2-((1-methylethyl)amino)ethyl)-3-oxo-1H-isoindol-1-yl)-, hydrochloride, hydrate (2:4:1)
CID 3088053
Benzonitrile, 4-amino-3-(2-(2-(ethylamino)ethyl)-2,3-dihydro-3-oxo-1H-isoindol-1-yl)-, monohydrochloride
CID 3088057
1H-Isoindol-1-one, 2,3-dihydro-3-(2-amino-5-(1-methylethyl)phenyl)-2-(2-(diethylamino)ethyl)-,(E)-2-butenedioate (1:1)
CID 6450692
Benzonitrile, 4-amino-3-(2-((1-ethyl-2-pyrrolidinyl)methyl)-2,3-dihydro-3-oxo-1H-isoindol-1-yl)-, (E)-2-butenedioate, hydrate (3:3:4)
CID 6450693
3-(2-aminophenyl)-2-[2-(diethylamino)ethyl]-3H-isoindol-1-one
CID 3088029
3-(2-aminophenyl)-2-[3-(dimethylamino)propyl]-3H-isoindol-1-one
CID 3088031

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;(E)-but-2-enedioic acid?
The IUPAC name of 4-amino-3-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;(E)-but-2-enedioic acid (CID 6450691) is 4-amino-3-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;(E)-but-2-enedioic acid.
What is the SMILES notation for 4-amino-3-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;(E)-but-2-enedioic acid?
The canonical SMILES for 4-amino-3-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;(E)-but-2-enedioic acid is CCN(CC)CCN1C(=O)c2ccccc2C1c1cc(C#N)ccc1N.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 4-amino-3-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;(E)-but-2-enedioic acid?
The InChIKey is HWZFVDJDALPHPI-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H24N4O.C4H4O4/c1-3-24(4-2)11-12-25-20(16-7-5-6-8-17(16)21(25)26)18-13-15(14-22)9-10-19(18)23;5-3(6)1-2-4(7)8/h5-10,13,20H,3-4,11-12,23H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 4-amino-3-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;(E)-but-2-enedioic acid?
4-amino-3-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;(E)-but-2-enedioic acid has a molecular weight of 464.52 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-[2-(diethylamino)ethyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;(E)-but-2-enedioic acid is sourced from PubChem (CID 6450691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).