(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione

C20H29N3O4 — CID 2263610

IUPAC(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
SMILESCCN1CCN([C@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)CC1
InChIInChI=1S/C20H29N3O4/c1-4-21-9-11-22(12-10-21)16-14-19(24)23(20(16)25)8-7-15-5-6-17(26-2)18(13-15)27-3/h5-6,13,16H,4,7-12,14H2,1-3H3/t16-/m0/s1
InChIKeyXSAQMNUDDGBPFB-INIZCTEOSA-N
MW375.47 g/mol
LogP1.01
Rot. Bonds7

About (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione

(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione (PubChem CID 2263610) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
PubChem CID2263610
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
SMILESCCN1CCN([C@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)CC1
InChIInChI=1S/C20H29N3O4/c1-4-21-9-11-22(12-10-21)16-14-19(24)23(20(16)25)8-7-15-5-6-17(26-2)18(13-15)27-3/h5-6,13,16H,4,7-12,14H2,1-3H3/t16-/m0/s1
InChIKeyXSAQMNUDDGBPFB-INIZCTEOSA-N
XLogP1.01
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 7083539
(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
CID 7987485
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 25345245
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 2254425
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1R)-1-phenylethyl]pyrrolidine-2,5-dione
CID 1119999
(3S)-3-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
CID 1119989
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110558881
2-[4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetic acid
CID 2085445
(3S)-3-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
CID 51645848
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(trimethylsilyloxy)pyrrolidine-2,5-dione
CID 11236001
1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4,5,6,7,8-hexahydroquinolin-2-one
CID 5084350

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione (CID 2263610) is (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione is CCN1CCN([C@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)CC1.
What is the InChIKey of (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione?
The InChIKey is XSAQMNUDDGBPFB-INIZCTEOSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-4-21-9-11-22(12-10-21)16-14-19(24)23(20(16)25)8-7-15-5-6-17(26-2)18(13-15)27-3/h5-6,13,16H,4,7-12,14H2,1-3H3/t16-/m0/s1.
What are the key properties of (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione?
(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione has a molecular weight of 375.47 g/mol, XLogP of 1.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2263610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).