2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide

C25H31N3O3 — CID 17436920

IUPAC2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
SMILESO=C(CN1CCCC1c1ccc2c(c1)OCCO2)Nc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C25H31N3O3/c29-25(26-21-8-5-19(6-9-21)17-27-11-1-2-12-27)18-28-13-3-4-22(28)20-7-10-23-24(16-20)31-15-14-30-23/h5-10,16,22H,1-4,11-15,17-18H2,(H,26,29)
InChIKeyXMOABSUOVHAYTE-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.83
Rot. Bonds6

About 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide (PubChem CID 17436920) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
PubChem CID17436920
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
SMILESO=C(CN1CCCC1c1ccc2c(c1)OCCO2)Nc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C25H31N3O3/c29-25(26-21-8-5-19(6-9-21)17-27-11-1-2-12-27)18-28-13-3-4-22(28)20-7-10-23-24(16-20)31-15-14-30-23/h5-10,16,22H,1-4,11-15,17-18H2,(H,26,29)
InChIKeyXMOABSUOVHAYTE-UHFFFAOYSA-N
XLogP3.83
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 55355597
N-(4-chlorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434741
N-(4-chlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434739
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 51172227
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8726657
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 8007500
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9403547
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9444879
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 9452143
4-[[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetyl]amino]benzamide
CID 42888088
N-(3,5-difluorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 25499012
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 46802147

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide?
The IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide (CID 17436920) is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide is O=C(CN1CCCC1c1ccc2c(c1)OCCO2)Nc1ccc(CN2CCCC2)cc1.
What is the InChIKey of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide?
The InChIKey is XMOABSUOVHAYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c29-25(26-21-8-5-19(6-9-21)17-27-11-1-2-12-27)18-28-13-3-4-22(28)20-7-10-23-24(16-20)31-15-14-30-23/h5-10,16,22H,1-4,11-15,17-18H2,(H,26,29).
What are the key properties of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide?
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide has a molecular weight of 421.54 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 17436920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).