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

C21H22N2O4 — CID 16583548

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCc1ccccc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C21H22N2O4/c24-20-12-16(21(25)22-9-8-15-4-2-1-3-5-15)14-23(20)17-6-7-18-19(13-17)27-11-10-26-18/h1-7,13,16H,8-12,14H2,(H,22,25)
InChIKeyAPXKNGYHQLXJKZ-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.17
Rot. Bonds5

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide (PubChem CID 16583548) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
PubChem CID16583548
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCc1ccccc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C21H22N2O4/c24-20-12-16(21(25)22-9-8-15-4-2-1-3-5-15)14-23(20)17-6-7-18-19(13-17)27-11-10-26-18/h1-7,13,16H,8-12,14H2,(H,22,25)
InChIKeyAPXKNGYHQLXJKZ-UHFFFAOYSA-N
XLogP2.17
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(4-phenylbutyl)pyrrolidine-3-carboxamide
CID 18126445
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2-thiophen-3-ylethyl)pyrrolidine-3-carboxamide
CID 46399903
N-(2-aminoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119383010
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(2-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide
CID 4910805
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 55974428
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(N-ethylanilino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 46419537
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 46823836
(3R)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 31884105
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-amino-2-phenylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 119528051
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18077686

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide (CID 16583548) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide is O=C(NCCc1ccccc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide?
The InChIKey is APXKNGYHQLXJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c24-20-12-16(21(25)22-9-8-15-4-2-1-3-5-15)14-23(20)17-6-7-18-19(13-17)27-11-10-26-18/h1-7,13,16H,8-12,14H2,(H,22,25).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 2.17, 5 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-(2-phenylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 16583548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).