2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide

C25H32N3O3+ — CID 8726662

IUPAC2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide
SMILESO=C(C[NH+]1CCC[C@H]1c1ccc2c(c1)OCCO2)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C25H31N3O3/c29-25(26-20-7-9-21(10-8-20)27-12-2-1-3-13-27)18-28-14-4-5-22(28)19-6-11-23-24(17-19)31-16-15-30-23/h6-11,17,22H,1-5,12-16,18H2,(H,26,29)/p+1/t22-/m0/s1
InChIKeyYSOQKVRXYNQEQQ-QFIPXVFZSA-O
MW422.55 g/mol
LogP2.81
Rot. Bonds5

About 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide

2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide (PubChem CID 8726662) has the molecular formula C25H32N3O3+ and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide
PubChem CID8726662
Molecular FormulaC25H32N3O3+
Molecular Weight422.55 g/mol
Exact Mass422.24
IUPAC Name2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide
SMILESO=C(C[NH+]1CCC[C@H]1c1ccc2c(c1)OCCO2)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C25H31N3O3/c29-25(26-20-7-9-21(10-8-20)27-12-2-1-3-13-27)18-28-14-4-5-22(28)19-6-11-23-24(17-19)31-16-15-30-23/h6-11,17,22H,1-5,12-16,18H2,(H,26,29)/p+1/t22-/m0/s1
InChIKeyYSOQKVRXYNQEQQ-QFIPXVFZSA-O
XLogP2.81
TPSA55.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(4-nitrophenyl)acetamide
CID 9445338
N-[4-(cyanomethyl)phenyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9046801
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9445434
N-cyclohexyl-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9445292
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide
CID 9444706
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-naphthalen-1-ylacetamide
CID 9444756
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8795952
N-(2,5-dichlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9434626
2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide
CID 9363005
N-(cyclopentylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9444144
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8726657
methyl 3-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]-4-methylbenzoate
CID 9444034

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide (CID 8726662) is 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide is O=C(C[NH+]1CCC[C@H]1c1ccc2c(c1)OCCO2)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide?
The InChIKey is YSOQKVRXYNQEQQ-QFIPXVFZSA-O. The full InChI is InChI=1S/C25H31N3O3/c29-25(26-20-7-9-21(10-8-20)27-12-2-1-3-13-27)18-28-14-4-5-22(28)19-6-11-23-24(17-19)31-16-15-30-23/h6-11,17,22H,1-5,12-16,18H2,(H,26,29)/p+1/t22-/m0/s1.
What are the key properties of 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide?
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide has a molecular weight of 422.55 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide is sourced from PubChem (CID 8726662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).