2-benzyl-5-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione;hydrochloride

C22H24ClN3O3 — CID 119538971

IUPAC2-benzyl-5-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione;hydrochloride
SMILESCNCC1CCN(C(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)C1.Cl
InChIInChI=1S/C22H23N3O3.ClH/c1-23-12-16-9-10-24(13-16)20(26)17-7-8-18-19(11-17)22(28)25(21(18)27)14-15-5-3-2-4-6-15;/h2-8,11,16,23H,9-10,12-14H2,1H3;1H
InChIKeySQTIZGGNVGPUCN-UHFFFAOYSA-N
MW413.91 g/mol
LogP2.59
Rot. Bonds5

About 2-benzyl-5-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione;hydrochloride

2-benzyl-5-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione;hydrochloride (PubChem CID 119538971) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 2-benzyl-5-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-benzyl-5-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione;hydrochloride
PubChem CID119538971
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name2-benzyl-5-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione;hydrochloride
SMILESCNCC1CCN(C(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)C1.Cl
InChIInChI=1S/C22H23N3O3.ClH/c1-23-12-16-9-10-24(13-16)20(26)17-7-8-18-19(11-17)22(28)25(21(18)27)14-15-5-3-2-4-6-15;/h2-8,11,16,23H,9-10,12-14H2,1H3;1H
InChIKeySQTIZGGNVGPUCN-UHFFFAOYSA-N
XLogP2.59
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone;hydrochloride
CID 119542048
2-benzyl-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)isoindole-1,3-dione
CID 56543109
2-benzyl-N-(cyclopropylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 33451204
(4-benzylsulfanylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541802
2-[[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione;hydrochloride
CID 119562797
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
[3-[(dimethylamino)methyl]phenyl]-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124612772
2-benzyl-5-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 46423524
2-benzyl-5-(1,4-diazepane-1-carbonyl)isoindole-1,3-dione;hydrochloride
CID 119414754
N-[2-methyl-5-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]benzamide;hydrochloride
CID 119541237
5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride
CID 119485321
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-propylphenyl)methanone;hydrochloride
CID 119541577

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-benzyl-5-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione;hydrochloride (CID 119538971) is 2-benzyl-5-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-benzyl-5-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-benzyl-5-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione;hydrochloride is CNCC1CCN(C(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)C1.Cl.
What is the InChIKey of 2-benzyl-5-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione;hydrochloride?
The InChIKey is SQTIZGGNVGPUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3.ClH/c1-23-12-16-9-10-24(13-16)20(26)17-7-8-18-19(11-17)22(28)25(21(18)27)14-15-5-3-2-4-6-15;/h2-8,11,16,23H,9-10,12-14H2,1H3;1H.
What are the key properties of 2-benzyl-5-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione;hydrochloride?
2-benzyl-5-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione;hydrochloride has a molecular weight of 413.91 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 119538971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).