1-[2-(1,3-benzodioxol-4-ylmethylamino)-2-phenylethyl]pyrrolidin-2-one;hydrochloride

C20H23ClN2O3 — CID 56809194

IUPAC1-[2-(1,3-benzodioxol-4-ylmethylamino)-2-phenylethyl]pyrrolidin-2-one;hydrochloride
SMILESCl.O=C1CCCN1CC(NCc1cccc2c1OCO2)c1ccccc1
InChIInChI=1S/C20H22N2O3.ClH/c23-19-10-5-11-22(19)13-17(15-6-2-1-3-7-15)21-12-16-8-4-9-18-20(16)25-14-24-18;/h1-4,6-9,17,21H,5,10-14H2;1H
InChIKeyLLAOUKKKNCVCPK-UHFFFAOYSA-N
MW374.87 g/mol
LogP3.29
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-4-ylmethylamino)-2-phenylethyl]pyrrolidin-2-one;hydrochloride

1-[2-(1,3-benzodioxol-4-ylmethylamino)-2-phenylethyl]pyrrolidin-2-one;hydrochloride (PubChem CID 56809194) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-4-ylmethylamino)-2-phenylethyl]pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-4-ylmethylamino)-2-phenylethyl]pyrrolidin-2-one;hydrochloride
PubChem CID56809194
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Name1-[2-(1,3-benzodioxol-4-ylmethylamino)-2-phenylethyl]pyrrolidin-2-one;hydrochloride
SMILESCl.O=C1CCCN1CC(NCc1cccc2c1OCO2)c1ccccc1
InChIInChI=1S/C20H22N2O3.ClH/c23-19-10-5-11-22(19)13-17(15-6-2-1-3-7-15)21-12-16-8-4-9-18-20(16)25-14-24-18;/h1-4,6-9,17,21H,5,10-14H2;1H
InChIKeyLLAOUKKKNCVCPK-UHFFFAOYSA-N
XLogP3.29
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-(1,3-benzodioxol-4-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
CID 51952418
N-(1,3-benzodioxol-4-ylmethyl)-1-phenylpropan-1-amine
CID 61213022
1-[(2R)-2-[(4-chlorothiophen-2-yl)methylamino]-2-phenylethyl]pyrrolidin-2-one
CID 124625426
N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine
CID 115623154
1-[(2S)-2-[(6-methoxynaphthalen-2-yl)methylamino]-2-phenylethyl]pyrrolidin-2-one
CID 94154287
2-amino-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]acetamide;hydrochloride
CID 119287067
N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)propan-1-amine
CID 114871455
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
CID 86884933
N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-2-thiophen-2-ylacetamide
CID 51082883
1-[2-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]methylamino]-2-phenylethyl]pyrrolidin-2-one
CID 119047897
(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methylphenyl)ethanamine
CID 81364625
1-[(2R)-2-phenyl-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]azepan-2-one
CID 52908937

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-4-ylmethylamino)-2-phenylethyl]pyrrolidin-2-one;hydrochloride?
The IUPAC name of 1-[2-(1,3-benzodioxol-4-ylmethylamino)-2-phenylethyl]pyrrolidin-2-one;hydrochloride (CID 56809194) is 1-[2-(1,3-benzodioxol-4-ylmethylamino)-2-phenylethyl]pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-4-ylmethylamino)-2-phenylethyl]pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 1-[2-(1,3-benzodioxol-4-ylmethylamino)-2-phenylethyl]pyrrolidin-2-one;hydrochloride is Cl.O=C1CCCN1CC(NCc1cccc2c1OCO2)c1ccccc1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-4-ylmethylamino)-2-phenylethyl]pyrrolidin-2-one;hydrochloride?
The InChIKey is LLAOUKKKNCVCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3.ClH/c23-19-10-5-11-22(19)13-17(15-6-2-1-3-7-15)21-12-16-8-4-9-18-20(16)25-14-24-18;/h1-4,6-9,17,21H,5,10-14H2;1H.
What are the key properties of 1-[2-(1,3-benzodioxol-4-ylmethylamino)-2-phenylethyl]pyrrolidin-2-one;hydrochloride?
1-[2-(1,3-benzodioxol-4-ylmethylamino)-2-phenylethyl]pyrrolidin-2-one;hydrochloride has a molecular weight of 374.87 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-4-ylmethylamino)-2-phenylethyl]pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 56809194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).