3-(2-aminophenyl)-1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]propan-1-one

C20H22N2O3 — CID 120610436

IUPAC3-(2-aminophenyl)-1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]propan-1-one
SMILESNc1ccccc1CCC(=O)N1CCCC1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N2O3/c21-16-5-2-1-4-14(16)8-10-20(23)22-11-3-6-17(22)15-7-9-18-19(12-15)25-13-24-18/h1-2,4-5,7,9,12,17H,3,6,8,10-11,13,21H2
InChIKeyLNZUWXHZWMVBGF-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.29
Rot. Bonds4

About 3-(2-aminophenyl)-1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]propan-1-one

3-(2-aminophenyl)-1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 120610436) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID120610436
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name3-(2-aminophenyl)-1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]propan-1-one
SMILESNc1ccccc1CCC(=O)N1CCCC1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N2O3/c21-16-5-2-1-4-14(16)8-10-20(23)22-11-3-6-17(22)15-7-9-18-19(12-15)25-13-24-18/h1-2,4-5,7,9,12,17H,3,6,8,10-11,13,21H2
InChIKeyLNZUWXHZWMVBGF-UHFFFAOYSA-N
XLogP3.29
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 24513177
3-(2-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]propan-1-one;dihydrochloride
CID 120613264
3-(2-aminophenyl)-1-(2-phenylazepan-1-yl)propan-1-one
CID 120609446
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 30035761
3-(2-aminophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120613570
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
3-(1H-benzimidazol-2-yl)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one
CID 25356275
3-(2-aminophenyl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]propan-1-one
CID 120613233
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 56813210
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 24576153
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3,5-dimethoxyphenyl)propan-1-one
CID 18130265
3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 95579179

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-aminophenyl)-1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]propan-1-one (CID 120610436) is 3-(2-aminophenyl)-1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-aminophenyl)-1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-aminophenyl)-1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]propan-1-one is Nc1ccccc1CCC(=O)N1CCCC1c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(2-aminophenyl)-1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is LNZUWXHZWMVBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c21-16-5-2-1-4-14(16)8-10-20(23)22-11-3-6-17(22)15-7-9-18-19(12-15)25-13-24-18/h1-2,4-5,7,9,12,17H,3,6,8,10-11,13,21H2.
What are the key properties of 3-(2-aminophenyl)-1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]propan-1-one?
3-(2-aminophenyl)-1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 338.41 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 120610436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).