2-[(2-chlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-1,3-dioxoisoindole-5-carboxamide chloride

C22H23Cl2N3O4 — CID 69279104

IUPAC2-[(2-chlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-1,3-dioxoisoindole-5-carboxamide chloride
SMILESO=C(NCC[NH+]1CCOCC1)c1ccc2c(c1)C(=O)N(Cc1ccccc1Cl)C2=O.[Cl-]
InChIInChI=1S/C22H22ClN3O4.ClH/c23-19-4-2-1-3-16(19)14-26-21(28)17-6-5-15(13-18(17)22(26)29)20(27)24-7-8-25-9-11-30-12-10-25;/h1-6,13H,7-12,14H2,(H,24,27);1H
InChIKeyPNTCLDGRJAGINV-UHFFFAOYSA-N
MW464.35 g/mol
LogP-2.21
Rot. Bonds6

About 2-[(2-chlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-1,3-dioxoisoindole-5-carboxamide chloride

2-[(2-chlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-1,3-dioxoisoindole-5-carboxamide chloride (PubChem CID 69279104) has the molecular formula C22H23Cl2N3O4 and a molecular weight of 464.35 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-1,3-dioxoisoindole-5-carboxamide chloride.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-1,3-dioxoisoindole-5-carboxamide chloride
PubChem CID69279104
Molecular FormulaC22H23Cl2N3O4
Molecular Weight464.35 g/mol
Exact Mass463.11
IUPAC Name2-[(2-chlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-1,3-dioxoisoindole-5-carboxamide chloride
SMILESO=C(NCC[NH+]1CCOCC1)c1ccc2c(c1)C(=O)N(Cc1ccccc1Cl)C2=O.[Cl-]
InChIInChI=1S/C22H22ClN3O4.ClH/c23-19-4-2-1-3-16(19)14-26-21(28)17-6-5-15(13-18(17)22(26)29)20(27)24-7-8-25-9-11-30-12-10-25;/h1-6,13H,7-12,14H2,(H,24,27);1H
InChIKeyPNTCLDGRJAGINV-UHFFFAOYSA-N
XLogP-2.21
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 5-2.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluorophenyl)methyl]-1,3-dioxo-N-(2-piperidin-1-ium-1-ylethyl)isoindole-5-carboxamide chloride
CID 69277958
5-[(3-chlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5060425
2-[(3-chlorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ium-1-ylpropyl)isoindole-5-carboxamide chloride
CID 69276981
3-chloro-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 6919317
4-chloro-N-(2-morpholin-4-ium-4-ylethyl)-3-morpholin-4-ylsulfonylbenzamide
CID 7150357
2-[(2-chlorophenyl)methyl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide
CID 39042783
N-[(2-chlorophenyl)methyl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 9321369
2-[(3-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 24785779
N-[(2-fluorophenyl)methyl]-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
CID 8869243
5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ium-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5080375
N-(3-morpholin-4-ium-4-ylpropyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 7689836
2-(2,4-dichlorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)acetamide
CID 2634680

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-1,3-dioxoisoindole-5-carboxamide chloride?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-1,3-dioxoisoindole-5-carboxamide chloride (CID 69279104) is 2-[(2-chlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-1,3-dioxoisoindole-5-carboxamide chloride.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-1,3-dioxoisoindole-5-carboxamide chloride?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-1,3-dioxoisoindole-5-carboxamide chloride is O=C(NCC[NH+]1CCOCC1)c1ccc2c(c1)C(=O)N(Cc1ccccc1Cl)C2=O.[Cl-].
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-1,3-dioxoisoindole-5-carboxamide chloride?
The InChIKey is PNTCLDGRJAGINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4.ClH/c23-19-4-2-1-3-16(19)14-26-21(28)17-6-5-15(13-18(17)22(26)29)20(27)24-7-8-25-9-11-30-12-10-25;/h1-6,13H,7-12,14H2,(H,24,27);1H.
What are the key properties of 2-[(2-chlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-1,3-dioxoisoindole-5-carboxamide chloride?
2-[(2-chlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-1,3-dioxoisoindole-5-carboxamide chloride has a molecular weight of 464.35 g/mol, XLogP of -2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-1,3-dioxoisoindole-5-carboxamide chloride is sourced from PubChem (CID 69279104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).