1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-phenylbutyl)pyrrolidine-3-carboxamide

C23H26N2O4 — CID 18126445

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-phenylbutyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCCCc1ccccc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C23H26N2O4/c26-22-14-18(23(27)24-11-5-4-8-17-6-2-1-3-7-17)16-25(22)19-9-10-20-21(15-19)29-13-12-28-20/h1-3,6-7,9-10,15,18H,4-5,8,11-14,16H2,(H,24,27)
InChIKeyXOEPGGIOGOCNQC-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.95
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-phenylbutyl)pyrrolidine-3-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-phenylbutyl)pyrrolidine-3-carboxamide (PubChem CID 18126445) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-phenylbutyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-phenylbutyl)pyrrolidine-3-carboxamide
PubChem CID18126445
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-phenylbutyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCCCc1ccccc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C23H26N2O4/c26-22-14-18(23(27)24-11-5-4-8-17-6-2-1-3-7-17)16-25(22)19-9-10-20-21(15-19)29-13-12-28-20/h1-3,6-7,9-10,15,18H,4-5,8,11-14,16H2,(H,24,27)
InChIKeyXOEPGGIOGOCNQC-UHFFFAOYSA-N
XLogP2.95
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 2552039
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 16583548
(3R)-5-oxo-1-phenyl-N-(4-phenylbutyl)pyrrolidine-3-carboxamide
CID 7033209
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(N-ethylanilino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 46419537
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-3-carboxamide
CID 46431875
N-(2-aminoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119383010
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 55974428
1-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 108803813
1-(1,3-benzodioxol-5-yl)-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 84503542
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2-thiophen-3-ylethyl)pyrrolidine-3-carboxamide
CID 46399903
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxamide
CID 43006162
N-(2-amino-2-phenylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 119528051

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-phenylbutyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-phenylbutyl)pyrrolidine-3-carboxamide (CID 18126445) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-phenylbutyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-phenylbutyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-phenylbutyl)pyrrolidine-3-carboxamide is O=C(NCCCCc1ccccc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-phenylbutyl)pyrrolidine-3-carboxamide?
The InChIKey is XOEPGGIOGOCNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c26-22-14-18(23(27)24-11-5-4-8-17-6-2-1-3-7-17)16-25(22)19-9-10-20-21(15-19)29-13-12-28-20/h1-3,6-7,9-10,15,18H,4-5,8,11-14,16H2,(H,24,27).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-phenylbutyl)pyrrolidine-3-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-phenylbutyl)pyrrolidine-3-carboxamide has a molecular weight of 394.47 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-phenylbutyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 18126445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).