2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide;hydrochloride

C22H28ClN3O3 — CID 120773565

IUPAC2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide;hydrochloride
SMILESCC1(CN)CCN(C(C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2)C1.Cl
InChIInChI=1S/C22H27N3O3.ClH/c1-22(13-23)9-10-25(14-22)20(17-5-3-2-4-6-17)21(26)24-12-16-7-8-18-19(11-16)28-15-27-18;/h2-8,11,20H,9-10,12-15,23H2,1H3,(H,24,26);1H
InChIKeyJZZMJTOLELUXGJ-UHFFFAOYSA-N
MW417.94 g/mol
LogP2.87
Rot. Bonds6

About 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide;hydrochloride

2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide;hydrochloride (PubChem CID 120773565) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide;hydrochloride
PubChem CID120773565
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide;hydrochloride
SMILESCC1(CN)CCN(C(C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2)C1.Cl
InChIInChI=1S/C22H27N3O3.ClH/c1-22(13-23)9-10-25(14-22)20(17-5-3-2-4-6-17)21(26)24-12-16-7-8-18-19(11-16)28-15-27-18;/h2-8,11,20H,9-10,12-15,23H2,1H3,(H,24,26);1H
InChIKeyJZZMJTOLELUXGJ-UHFFFAOYSA-N
XLogP2.87
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(2,6-dimethylmorpholin-4-yl)-2-phenylacetamide
CID 86977722
1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]pyrrolidine-3-carboxylic acid
CID 119904237
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-yl)propanamide
CID 120771976
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888
N-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-2-phenylsulfanylacetamide
CID 2904025
N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethyl)piperazine-1-carboxamide
CID 113107192
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-phenylbutanoate
CID 7811277
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-phenylbutanamide
CID 30476254
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrochloride
CID 120806812
N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-(2-phenylpropanoylamino)propanamide
CID 4156085
2-(4-benzhydrylpiperazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 2812559

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide;hydrochloride?
The IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide;hydrochloride (CID 120773565) is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide;hydrochloride.
What is the SMILES notation for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide;hydrochloride?
The canonical SMILES for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide;hydrochloride is CC1(CN)CCN(C(C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2)C1.Cl.
What is the InChIKey of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide;hydrochloride?
The InChIKey is JZZMJTOLELUXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3.ClH/c1-22(13-23)9-10-25(14-22)20(17-5-3-2-4-6-17)21(26)24-12-16-7-8-18-19(11-16)28-15-27-18;/h2-8,11,20H,9-10,12-15,23H2,1H3,(H,24,26);1H.
What are the key properties of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide;hydrochloride?
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide;hydrochloride has a molecular weight of 417.94 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide;hydrochloride is sourced from PubChem (CID 120773565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).