2-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-3-yl]isoindole-1,3-dione

C22H24N2O4 — CID 15045352

IUPAC2-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-3-yl]isoindole-1,3-dione
SMILESCOc1ccc(CCN2CCC(N3C(=O)c4ccccc4C3=O)C2)cc1OC
InChIInChI=1S/C22H24N2O4/c1-27-19-8-7-15(13-20(19)28-2)9-11-23-12-10-16(14-23)24-21(25)17-5-3-4-6-18(17)22(24)26/h3-8,13,16H,9-12,14H2,1-2H3
InChIKeyVPNLBRGZJLEWIT-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.62
Rot. Bonds6

About 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-3-yl]isoindole-1,3-dione

2-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-3-yl]isoindole-1,3-dione (PubChem CID 15045352) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-3-yl]isoindole-1,3-dione
PubChem CID15045352
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name2-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-3-yl]isoindole-1,3-dione
SMILESCOc1ccc(CCN2CCC(N3C(=O)c4ccccc4C3=O)C2)cc1OC
InChIInChI=1S/C22H24N2O4/c1-27-19-8-7-15(13-20(19)28-2)9-11-23-12-10-16(14-23)24-21(25)17-5-3-4-6-18(17)22(24)26/h3-8,13,16H,9-12,14H2,1-2H3
InChIKeyVPNLBRGZJLEWIT-UHFFFAOYSA-N
XLogP2.62
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-4-amine
CID 43315161
[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl] benzoate;hydrochloride
CID 3077580
2-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 10859894
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-propylpyrrolidin-3-amine
CID 43315157
methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxylate
CID 141241691
3-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-amine
CID 68687798
3-(3,4-dimethoxyphenyl)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
CID 45199254
1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-one
CID 117012812
[1-[2-(3,4-dimethoxyphenyl)ethyl]azetidin-3-yl] methanesulfonate
CID 54171177
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(4-phenylphenoxy)ethyl]piperidine
CID 54591654
2-[[1-[2-(3,4-dimethoxyphenyl)ethyl]azepan-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 19804151
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1R)-1-phenylethyl]pyrrolidine-2,5-dione
CID 1119999

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-3-yl]isoindole-1,3-dione (CID 15045352) is 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-3-yl]isoindole-1,3-dione is COc1ccc(CCN2CCC(N3C(=O)c4ccccc4C3=O)C2)cc1OC.
What is the InChIKey of 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-3-yl]isoindole-1,3-dione?
The InChIKey is VPNLBRGZJLEWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-27-19-8-7-15(13-20(19)28-2)9-11-23-12-10-16(14-23)24-21(25)17-5-3-4-6-18(17)22(24)26/h3-8,13,16H,9-12,14H2,1-2H3.
What are the key properties of 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-3-yl]isoindole-1,3-dione?
2-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-3-yl]isoindole-1,3-dione has a molecular weight of 380.44 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 15045352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).