N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide

C23H26N4O4 — CID 16819946

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide
SMILESO=C(NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H26N4O4/c28-22-14-17(16-27(22)19-6-7-20-21(15-19)31-13-12-30-20)24-23(29)26-10-8-25(9-11-26)18-4-2-1-3-5-18/h1-7,15,17H,8-14,16H2,(H,24,29)
InChIKeyZEQHGPXJZBGDPQ-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.09
Rot. Bonds3

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide (PubChem CID 16819946) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide
PubChem CID16819946
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide
SMILESO=C(NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H26N4O4/c28-22-14-17(16-27(22)19-6-7-20-21(15-19)31-13-12-30-20)24-23(29)26-10-8-25(9-11-26)18-4-2-1-3-5-18/h1-7,15,17H,8-14,16H2,(H,24,29)
InChIKeyZEQHGPXJZBGDPQ-UHFFFAOYSA-N
XLogP2.09
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 41129285
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-hydroxypiperidine-1-carboxamide
CID 16810037
N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-ethylpiperazine-1-carboxamide
CID 7215985
N-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide
CID 43969541
N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]benzamide
CID 7564030
N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carboxamide
CID 7215989
N-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 7244312
4-(4-methoxyphenyl)-N-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]piperazine-1-carboxamide
CID 7490013
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-phenylpropanamide
CID 43971301
1-benzhydryl-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 41128700
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide
CID 43971265
4-(2-fluorophenyl)-N-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 7162501

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide (CID 16819946) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide is O=C(NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide?
The InChIKey is ZEQHGPXJZBGDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c28-22-14-17(16-27(22)19-6-7-20-21(15-19)31-13-12-30-20)24-23(29)26-10-8-25(9-11-26)18-4-2-1-3-5-18/h1-7,15,17H,8-14,16H2,(H,24,29).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-4-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 16819946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).