ethyl 4-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

C26H31ClN4O4 — CID 17255411

IUPACethyl 4-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(NCCCN3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1
InChIInChI=1S/C26H31ClN4O4/c1-2-35-26(34)19-7-9-21(10-8-19)31-24(32)18-23(25(31)33)28-11-4-12-29-13-15-30(16-14-29)22-6-3-5-20(27)17-22/h3,5-10,17,23,28H,2,4,11-16,18H2,1H3
InChIKeyFVUMZPIFCMPKMJ-UHFFFAOYSA-N
MW499.01 g/mol
LogP2.95
Rot. Bonds9

About ethyl 4-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 17255411) has the molecular formula C26H31ClN4O4 and a molecular weight of 499.01 g/mol. Its IUPAC name is ethyl 4-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID17255411
Molecular FormulaC26H31ClN4O4
Molecular Weight499.01 g/mol
Exact Mass498.20
IUPAC Nameethyl 4-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(NCCCN3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1
InChIInChI=1S/C26H31ClN4O4/c1-2-35-26(34)19-7-9-21(10-8-19)31-24(32)18-23(25(31)33)28-11-4-12-29-13-15-30(16-14-29)22-6-3-5-20(27)17-22/h3,5-10,17,23,28H,2,4,11-16,18H2,1H3
InChIKeyFVUMZPIFCMPKMJ-UHFFFAOYSA-N
XLogP2.95
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.01
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(3R)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 27891590
ethyl 4-[(3S)-3-[3-(4-benzylpiperazin-1-yl)propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98244664
ethyl 4-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 4065365
methyl 4-[3-(dodecylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 4685424
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[2-(3-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21167497
ethyl 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoate
CID 2877201
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[2-(3-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170117
1-(3-chlorophenyl)-3-(2-morpholin-4-ylethylamino)pyrrolidine-2,5-dione
CID 2833582
ethyl 4-[(3R)-2,5-dioxo-3-[(4-sulfamoylphenyl)methylamino]pyrrolidin-1-yl]benzoate
CID 2230774
[2-(4-methylphenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23097797
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170219
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21168592

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 17255411) is ethyl 4-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(NCCCN3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1.
What is the InChIKey of ethyl 4-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is FVUMZPIFCMPKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O4/c1-2-35-26(34)19-7-9-21(10-8-19)31-24(32)18-23(25(31)33)28-11-4-12-29-13-15-30(16-14-29)22-6-3-5-20(27)17-22/h3,5-10,17,23,28H,2,4,11-16,18H2,1H3.
What are the key properties of ethyl 4-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 499.01 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 17255411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).