1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]pyrrolidin-2-one;hydrochloride

C20H29ClN2O3 — CID 66847587

IUPAC1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]pyrrolidin-2-one;hydrochloride
SMILESC[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCCC2=O)cc1.Cl
InChIInChI=1S/C20H28N2O3.ClH/c1-16-5-2-11-21(16)13-4-14-25-18-9-7-17(8-10-18)19(23)15-22-12-3-6-20(22)24;/h7-10,16H,2-6,11-15H2,1H3;1H/t16-;/m1./s1
InChIKeyYPJQYBSZSWMWMZ-PKLMIRHRSA-N
MW380.92 g/mol
LogP3.17
Rot. Bonds8

About 1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]pyrrolidin-2-one;hydrochloride

1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]pyrrolidin-2-one;hydrochloride (PubChem CID 66847587) has the molecular formula C20H29ClN2O3 and a molecular weight of 380.92 g/mol. Its IUPAC name is 1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]pyrrolidin-2-one;hydrochloride
PubChem CID66847587
Molecular FormulaC20H29ClN2O3
Molecular Weight380.92 g/mol
Exact Mass380.19
IUPAC Name1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]pyrrolidin-2-one;hydrochloride
SMILESC[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCCC2=O)cc1.Cl
InChIInChI=1S/C20H28N2O3.ClH/c1-16-5-2-11-21(16)13-4-14-25-18-9-7-17(8-10-18)19(23)15-22-12-3-6-20(22)24;/h7-10,16H,2-6,11-15H2,1H3;1H/t16-;/m1./s1
InChIKeyYPJQYBSZSWMWMZ-PKLMIRHRSA-N
XLogP3.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-ethoxyphenyl)-2-oxoethyl]pyrrolidin-2-one
CID 62018618
N,N-dimethyl-4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxamide
CID 75306580
ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-oxobutanoate
CID 59651969
1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperidin-2-one
CID 124565502
2-methylpropyl 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
CID 77446952
(4-fluorophenyl) 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
CID 77446957
1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-4-carboxylic acid;hydrochloride
CID 66933342
4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
CID 57457557
1-[[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 68503480
1-[1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]pyrrolidin-2-one
CID 59541716
2-methyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4,5-dihydropyridazin-3-one
CID 57401094
2-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 11948033

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]pyrrolidin-2-one;hydrochloride?
The IUPAC name of 1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]pyrrolidin-2-one;hydrochloride (CID 66847587) is 1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]pyrrolidin-2-one;hydrochloride is C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCCC2=O)cc1.Cl.
What is the InChIKey of 1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]pyrrolidin-2-one;hydrochloride?
The InChIKey is YPJQYBSZSWMWMZ-PKLMIRHRSA-N. The full InChI is InChI=1S/C20H28N2O3.ClH/c1-16-5-2-11-21(16)13-4-14-25-18-9-7-17(8-10-18)19(23)15-22-12-3-6-20(22)24;/h7-10,16H,2-6,11-15H2,1H3;1H/t16-;/m1./s1.
What are the key properties of 1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]pyrrolidin-2-one;hydrochloride?
1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]pyrrolidin-2-one;hydrochloride has a molecular weight of 380.92 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 66847587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).