1-[3-[4-[[[(2S)-3-cyclohexyloxy-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one

C24H38N2O4 — CID 129455458

IUPAC1-[3-[4-[[[(2S)-3-cyclohexyloxy-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
SMILESCN(Cc1ccc(OCCCN2CCCC2=O)cc1)C[C@H](O)COC1CCCCC1
InChIInChI=1S/C24H38N2O4/c1-25(18-21(27)19-30-22-7-3-2-4-8-22)17-20-10-12-23(13-11-20)29-16-6-15-26-14-5-9-24(26)28/h10-13,21-22,27H,2-9,14-19H2,1H3/t21-/m0/s1
InChIKeyIKYWNUVXKMUZPM-NRFANRHFSA-N
MW418.58 g/mol
LogP3.22
Rot. Bonds12

About 1-[3-[4-[[[(2S)-3-cyclohexyloxy-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one

1-[3-[4-[[[(2S)-3-cyclohexyloxy-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one (PubChem CID 129455458) has the molecular formula C24H38N2O4 and a molecular weight of 418.58 g/mol. Its IUPAC name is 1-[3-[4-[[[(2S)-3-cyclohexyloxy-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-[[[(2S)-3-cyclohexyloxy-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
PubChem CID129455458
Molecular FormulaC24H38N2O4
Molecular Weight418.58 g/mol
Exact Mass418.28
IUPAC Name1-[3-[4-[[[(2S)-3-cyclohexyloxy-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
SMILESCN(Cc1ccc(OCCCN2CCCC2=O)cc1)C[C@H](O)COC1CCCCC1
InChIInChI=1S/C24H38N2O4/c1-25(18-21(27)19-30-22-7-3-2-4-8-22)17-20-10-12-23(13-11-20)29-16-6-15-26-14-5-9-24(26)28/h10-13,21-22,27H,2-9,14-19H2,1H3/t21-/m0/s1
InChIKeyIKYWNUVXKMUZPM-NRFANRHFSA-N
XLogP3.22
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-[[[(2R)-3-(2-ethoxyphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 129457094
1-cyclohexyloxy-3-[[4-(3-hydroxypropoxy)phenyl]methyl-methylamino]propan-2-ol
CID 132777480
1-[3-[4-[[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 129454854
1-cyclohexyloxy-3-[methyl-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]propan-2-ol
CID 155984691
1-[2-[4-[[[(2R)-3-(2-ethoxyphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one
CID 129454168
1-[3-[4-[[[(2R)-2-hydroxy-3-indol-1-ylpropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 129458533
(2R)-1-cyclohexyloxy-3-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methyl-methylamino]propan-2-ol
CID 129455200
2-[4-[[(3-cyclohexyloxy-2-hydroxypropyl)-methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 155984686
1-[2-[[3-(4-fluorophenoxy)-2-hydroxypropyl]-methylamino]ethyl]pyrrolidin-2-one
CID 111121945
1-[2-[4-[[[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one
CID 132767291
1-[2-[4-[[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one
CID 129456461
1-cyclohexyloxy-3-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]propan-2-ol
CID 155984690

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[[(2S)-3-cyclohexyloxy-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[4-[[[(2S)-3-cyclohexyloxy-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one (CID 129455458) is 1-[3-[4-[[[(2S)-3-cyclohexyloxy-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[4-[[[(2S)-3-cyclohexyloxy-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[4-[[[(2S)-3-cyclohexyloxy-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one is CN(Cc1ccc(OCCCN2CCCC2=O)cc1)C[C@H](O)COC1CCCCC1.
What is the InChIKey of 1-[3-[4-[[[(2S)-3-cyclohexyloxy-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one?
The InChIKey is IKYWNUVXKMUZPM-NRFANRHFSA-N. The full InChI is InChI=1S/C24H38N2O4/c1-25(18-21(27)19-30-22-7-3-2-4-8-22)17-20-10-12-23(13-11-20)29-16-6-15-26-14-5-9-24(26)28/h10-13,21-22,27H,2-9,14-19H2,1H3/t21-/m0/s1.
What are the key properties of 1-[3-[4-[[[(2S)-3-cyclohexyloxy-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one?
1-[3-[4-[[[(2S)-3-cyclohexyloxy-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one has a molecular weight of 418.58 g/mol, XLogP of 3.22, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[[(2S)-3-cyclohexyloxy-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one is sourced from PubChem (CID 129455458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).