N-(3-aminopropyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide;hydrochloride

C20H22ClN3O4 — CID 119407220

IUPACN-(3-aminopropyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide;hydrochloride
SMILESCCOc1ccc(N2C(=O)c3ccc(C(=O)NCCCN)cc3C2=O)cc1.Cl
InChIInChI=1S/C20H21N3O4.ClH/c1-2-27-15-7-5-14(6-8-15)23-19(25)16-9-4-13(12-17(16)20(23)26)18(24)22-11-3-10-21;/h4-9,12H,2-3,10-11,21H2,1H3,(H,22,24);1H
InChIKeyYXGLMAIESSGZGV-UHFFFAOYSA-N
MW403.87 g/mol
LogP2.39
Rot. Bonds7

About N-(3-aminopropyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide;hydrochloride

N-(3-aminopropyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide;hydrochloride (PubChem CID 119407220) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide;hydrochloride
PubChem CID119407220
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC NameN-(3-aminopropyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide;hydrochloride
SMILESCCOc1ccc(N2C(=O)c3ccc(C(=O)NCCCN)cc3C2=O)cc1.Cl
InChIInChI=1S/C20H21N3O4.ClH/c1-2-27-15-7-5-14(6-8-15)23-19(25)16-9-4-13(12-17(16)20(23)26)18(24)22-11-3-10-21;/h4-9,12H,2-3,10-11,21H2,1H3,(H,22,24);1H
InChIKeyYXGLMAIESSGZGV-UHFFFAOYSA-N
XLogP2.39
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 867582
2-(4-ethoxyphenyl)-1,3-dioxo-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]isoindole-5-carboxamide
CID 27741644
2-(4-ethoxyphenyl)-N-[[3-(methylcarbamoyl)phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide
CID 55587486
2-(4-ethoxyphenyl)-N-[(3-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 26659419
N-(2,5-diethoxyphenyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 26662314
2-(4-ethoxyphenyl)-N-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 27166980
2-(4-fluorophenyl)-N-[2-(4-methylphenoxy)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 9365829
2-(4-ethoxyphenyl)-N-(2-methyl-3-piperidin-1-ylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 55983161
N-(3-aminopropyl)-3-ethoxybenzamide;hydrochloride
CID 119407722
N-(3-acetamido-4-fluorophenyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 55532881
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590106
2-(4-ethoxyphenyl)-N-(4-fluoro-2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 26782849

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide;hydrochloride (CID 119407220) is N-(3-aminopropyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide;hydrochloride is CCOc1ccc(N2C(=O)c3ccc(C(=O)NCCCN)cc3C2=O)cc1.Cl.
What is the InChIKey of N-(3-aminopropyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide;hydrochloride?
The InChIKey is YXGLMAIESSGZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4.ClH/c1-2-27-15-7-5-14(6-8-15)23-19(25)16-9-4-13(12-17(16)20(23)26)18(24)22-11-3-10-21;/h4-9,12H,2-3,10-11,21H2,1H3,(H,22,24);1H.
What are the key properties of N-(3-aminopropyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide;hydrochloride?
N-(3-aminopropyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide;hydrochloride has a molecular weight of 403.87 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide;hydrochloride is sourced from PubChem (CID 119407220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).