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

C25H30N4O4 — CID 17418289

IUPAC4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCN(CC(=O)N2CCCC2c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C25H30N4O4/c30-24(18-27-11-13-28(14-12-27)25(31)26-20-5-2-1-3-6-20)29-10-4-7-21(29)19-8-9-22-23(17-19)33-16-15-32-22/h1-3,5-6,8-9,17,21H,4,7,10-16,18H2,(H,26,31)
InChIKeyOSIUBWSUGNSWDI-UHFFFAOYSA-N
MW450.54 g/mol
LogP2.97
Rot. Bonds4

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

4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenylpiperazine-1-carboxamide (PubChem CID 17418289) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is 4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
PubChem CID17418289
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCN(CC(=O)N2CCCC2c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C25H30N4O4/c30-24(18-27-11-13-28(14-12-27)25(31)26-20-5-2-1-3-6-20)29-10-4-7-21(29)19-8-9-22-23(17-19)33-16-15-32-22/h1-3,5-6,8-9,17,21H,4,7,10-16,18H2,(H,26,31)
InChIKeyOSIUBWSUGNSWDI-UHFFFAOYSA-N
XLogP2.97
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone
CID 25356663
N-[1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]benzamide
CID 42928010
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 41143542
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 41138074
ethyl 4-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 9346399
N-(1,3-benzodioxol-5-yl)-1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 41047431
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 9398885
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
N-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 35591752
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-3-ylpyrrolidine-1-carboxamide
CID 18101804
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 30035761

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenylpiperazine-1-carboxamide (CID 17418289) is 4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenylpiperazine-1-carboxamide is O=C(Nc1ccccc1)N1CCN(CC(=O)N2CCCC2c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is OSIUBWSUGNSWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c30-24(18-27-11-13-28(14-12-27)25(31)26-20-5-2-1-3-6-20)29-10-4-7-21(29)19-8-9-22-23(17-19)33-16-15-32-22/h1-3,5-6,8-9,17,21H,4,7,10-16,18H2,(H,26,31).
What are the key properties of 4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenylpiperazine-1-carboxamide?
4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 17418289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).