2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;hydrochloride

C22H28ClN3O3 — CID 120758987

IUPAC2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;hydrochloride
SMILESCC(C(=O)Nc1ccc2c(c1)OCCO2)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C22H27N3O3.ClH/c1-15(22(26)24-18-7-8-20-21(11-18)28-10-9-27-20)25-13-17(12-23)19(14-25)16-5-3-2-4-6-16;/h2-8,11,15,17,19H,9-10,12-14,23H2,1H3,(H,24,26);1H/t15?,17-,19+;/m1./s1
InChIKeyZWFCHWOAUPYTKD-GCADXOAUSA-N
MW417.94 g/mol
LogP2.88
Rot. Bonds5

About 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;hydrochloride

2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;hydrochloride (PubChem CID 120758987) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;hydrochloride.

Molecular Properties

Compound Name2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;hydrochloride
PubChem CID120758987
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Name2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;hydrochloride
SMILESCC(C(=O)Nc1ccc2c(c1)OCCO2)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C22H27N3O3.ClH/c1-15(22(26)24-18-7-8-20-21(11-18)28-10-9-27-20)25-13-17(12-23)19(14-25)16-5-3-2-4-6-16;/h2-8,11,15,17,19H,9-10,12-14,23H2,1H3,(H,24,26);1H/t15?,17-,19+;/m1./s1
InChIKeyZWFCHWOAUPYTKD-GCADXOAUSA-N
XLogP2.88
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-yl)propanamide;hydrochloride
CID 120761002
2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 51167641
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(1-phenylethyl)propanamide
CID 120758493
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride
CID 120759067
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N,N-diethylpropanamide;hydrochloride
CID 120758550
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide;hydrochloride
CID 120759053
(3S)-1-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide
CID 9304674
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3119946
2-(2-benzylazetidin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 167848545
1-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119907684
4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanamide;hydrochloride
CID 120558603
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(cyclohexylmethyl)propanamide
CID 120758491

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;hydrochloride?
The IUPAC name of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;hydrochloride (CID 120758987) is 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;hydrochloride.
What is the SMILES notation for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;hydrochloride?
The canonical SMILES for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;hydrochloride is CC(C(=O)Nc1ccc2c(c1)OCCO2)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;hydrochloride?
The InChIKey is ZWFCHWOAUPYTKD-GCADXOAUSA-N. The full InChI is InChI=1S/C22H27N3O3.ClH/c1-15(22(26)24-18-7-8-20-21(11-18)28-10-9-27-20)25-13-17(12-23)19(14-25)16-5-3-2-4-6-16;/h2-8,11,15,17,19H,9-10,12-14,23H2,1H3,(H,24,26);1H/t15?,17-,19+;/m1./s1.
What are the key properties of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;hydrochloride?
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;hydrochloride has a molecular weight of 417.94 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide;hydrochloride is sourced from PubChem (CID 120758987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).