methyl 4-[[2-[1-(3-imidazol-1-ylpropyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate

C21H28N4O3 — CID 126464237

IUPACmethyl 4-[[2-[1-(3-imidazol-1-ylpropyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCC2CCC(=O)N2CCCn2ccnc2)cc1
InChIInChI=1S/C21H28N4O3/c1-28-21(27)18-5-3-17(4-6-18)15-22-10-9-19-7-8-20(26)25(19)13-2-12-24-14-11-23-16-24/h3-6,11,14,16,19,22H,2,7-10,12-13,15H2,1H3
InChIKeyYPMVEAGDAJVASS-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.23
Rot. Bonds10

About methyl 4-[[2-[1-(3-imidazol-1-ylpropyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate

methyl 4-[[2-[1-(3-imidazol-1-ylpropyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate (PubChem CID 126464237) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is methyl 4-[[2-[1-(3-imidazol-1-ylpropyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[1-(3-imidazol-1-ylpropyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate
PubChem CID126464237
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Namemethyl 4-[[2-[1-(3-imidazol-1-ylpropyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCC2CCC(=O)N2CCCn2ccnc2)cc1
InChIInChI=1S/C21H28N4O3/c1-28-21(27)18-5-3-17(4-6-18)15-22-10-9-19-7-8-20(26)25(19)13-2-12-24-14-11-23-16-24/h3-6,11,14,16,19,22H,2,7-10,12-13,15H2,1H3
InChIKeyYPMVEAGDAJVASS-UHFFFAOYSA-N
XLogP2.23
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-(3-imidazol-1-ylpropyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[1-(3-imidazol-1-ylpropyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate (CID 126464237) is methyl 4-[[2-[1-(3-imidazol-1-ylpropyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[1-(3-imidazol-1-ylpropyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[1-(3-imidazol-1-ylpropyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate is COC(=O)c1ccc(CNCCC2CCC(=O)N2CCCn2ccnc2)cc1.
What is the InChIKey of methyl 4-[[2-[1-(3-imidazol-1-ylpropyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate?
The InChIKey is YPMVEAGDAJVASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-28-21(27)18-5-3-17(4-6-18)15-22-10-9-19-7-8-20(26)25(19)13-2-12-24-14-11-23-16-24/h3-6,11,14,16,19,22H,2,7-10,12-13,15H2,1H3.
What are the key properties of methyl 4-[[2-[1-(3-imidazol-1-ylpropyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate?
methyl 4-[[2-[1-(3-imidazol-1-ylpropyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate has a molecular weight of 384.48 g/mol, XLogP of 2.23, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[1-(3-imidazol-1-ylpropyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate is sourced from PubChem (CID 126464237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).