1-(3,4-dichlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one

C21H28Cl2N4O2 — CID 86896761

IUPAC1-(3,4-dichlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
SMILESCCN1CCN(C2CCN(C(=O)C3CCN(c4ccc(Cl)c(Cl)c4)C3=O)C2)CC1
InChIInChI=1S/C21H28Cl2N4O2/c1-2-24-9-11-25(12-10-24)16-5-7-26(14-16)20(28)17-6-8-27(21(17)29)15-3-4-18(22)19(23)13-15/h3-4,13,16-17H,2,5-12,14H2,1H3
InChIKeyGMHGFEHMWDCJJH-UHFFFAOYSA-N
MW439.39 g/mol
LogP2.58
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one

1-(3,4-dichlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one (PubChem CID 86896761) has the molecular formula C21H28Cl2N4O2 and a molecular weight of 439.39 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
PubChem CID86896761
Molecular FormulaC21H28Cl2N4O2
Molecular Weight439.39 g/mol
Exact Mass438.16
IUPAC Name1-(3,4-dichlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
SMILESCCN1CCN(C2CCN(C(=O)C3CCN(c4ccc(Cl)c(Cl)c4)C3=O)C2)CC1
InChIInChI=1S/C21H28Cl2N4O2/c1-2-24-9-11-25(12-10-24)16-5-7-26(14-16)20(28)17-6-8-27(21(17)29)15-3-4-18(22)19(23)13-15/h3-4,13,16-17H,2,5-12,14H2,1H3
InChIKeyGMHGFEHMWDCJJH-UHFFFAOYSA-N
XLogP2.58
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 120994644
3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dichlorophenyl)pyrrolidin-2-one;hydrochloride
CID 119631172
(3S)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one
CID 124807559
1-(4-chloro-3-methylphenyl)-3-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 42863491
1-(3,4-dichlorophenyl)-N-(2-hydroxyethyl)-2-oxopyrrolidine-3-carboxamide
CID 110902862
(3R)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 124695032
1-(3,4-dichlorophenyl)-N-(1-ethylsulfonylpropan-2-yl)-N-methyl-2-oxopyrrolidine-3-carboxamide
CID 86946017
1-[1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354042
(3S)-1-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703381
N-(2-butoxyethyl)-1-(3,4-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 86853322
1-(3,4-dichlorophenyl)-3-(2-thiophen-2-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 71937937
(3S)-1-(4-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 92750593

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one (CID 86896761) is 1-(3,4-dichlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one is CCN1CCN(C2CCN(C(=O)C3CCN(c4ccc(Cl)c(Cl)c4)C3=O)C2)CC1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is GMHGFEHMWDCJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N4O2/c1-2-24-9-11-25(12-10-24)16-5-7-26(14-16)20(28)17-6-8-27(21(17)29)15-3-4-18(22)19(23)13-15/h3-4,13,16-17H,2,5-12,14H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one?
1-(3,4-dichlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 439.39 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 86896761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).