1-[(2S)-3-[4-[1-[4-[(2S)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl]-3-(4-chlorophenyl)imidazolidin-2-one

C41H48ClN3O5 — CID 143892738

IUPAC1-[(2S)-3-[4-[1-[4-[(2S)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl]-3-(4-chlorophenyl)imidazolidin-2-one
SMILESCC(c1ccc(OC[C@@H](O)CN2CCC(Cc3ccccc3)CC2)cc1)c1ccc(OC[C@@H](O)CN2CCN(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C41H48ClN3O5/c1-30(33-7-15-39(16-8-33)49-28-37(46)26-43-21-19-32(20-22-43)25-31-5-3-2-4-6-31)34-9-17-40(18-10-34)50-29-38(47)27-44-23-24-45(41(44)48)36-13-11-35(42)12-14-36/h2-18,30,32,37-38,46-47H,19-29H2,1H3/t30?,37-,38-/m0/s1
InChIKeyVEDZXGSXMWMYRG-ZBPKGVQYSA-N
MW698.30 g/mol
LogP6.87
Rot. Bonds15

About 1-[(2S)-3-[4-[1-[4-[(2S)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl]-3-(4-chlorophenyl)imidazolidin-2-one

1-[(2S)-3-[4-[1-[4-[(2S)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl]-3-(4-chlorophenyl)imidazolidin-2-one (PubChem CID 143892738) has the molecular formula C41H48ClN3O5 and a molecular weight of 698.30 g/mol. Its IUPAC name is 1-[(2S)-3-[4-[1-[4-[(2S)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl]-3-(4-chlorophenyl)imidazolidin-2-one.

Molecular Properties

Compound Name1-[(2S)-3-[4-[1-[4-[(2S)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl]-3-(4-chlorophenyl)imidazolidin-2-one
PubChem CID143892738
Molecular FormulaC41H48ClN3O5
Molecular Weight698.30 g/mol
Exact Mass697.33
IUPAC Name1-[(2S)-3-[4-[1-[4-[(2S)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl]-3-(4-chlorophenyl)imidazolidin-2-one
SMILESCC(c1ccc(OC[C@@H](O)CN2CCC(Cc3ccccc3)CC2)cc1)c1ccc(OC[C@@H](O)CN2CCN(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C41H48ClN3O5/c1-30(33-7-15-39(16-8-33)49-28-37(46)26-43-21-19-32(20-22-43)25-31-5-3-2-4-6-31)34-9-17-40(18-10-34)50-29-38(47)27-44-23-24-45(41(44)48)36-13-11-35(42)12-14-36/h2-18,30,32,37-38,46-47H,19-29H2,1H3/t30?,37-,38-/m0/s1
InChIKeyVEDZXGSXMWMYRG-ZBPKGVQYSA-N
XLogP6.87
TPSA85.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.30
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(2S)-3-[4-[1-[4-[(2S)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl]-3-(4-chlorophenyl)imidazolidin-2-one with MolForge

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Related Compounds

methyl 4-[3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]benzoate chloride
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CID 53313606
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
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1-(4-chlorophenoxy)-3-[4-(2-methoxyphenyl)piperidin-1-yl]propan-2-ol
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CID 21237461
1-(4-benzylpiperidin-1-yl)-3-(2,3-dimethylphenoxy)propan-2-ol
CID 18807405
1-(4-benzylpiperidin-1-yl)-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol;hydrochloride
CID 16806975
(2R)-1-(4-benzylpiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 40786891
1-(4-chlorophenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol chloride
CID 53352471
[4-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-(4-chlorophenyl)methanone
CID 28822766
(2S)-1-(4-chlorophenoxy)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol
CID 53464119
(2R)-1-(4-benzylpiperidin-1-yl)-3-phenylmethoxypropan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-[4-[1-[4-[(2S)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl]-3-(4-chlorophenyl)imidazolidin-2-one?
The IUPAC name of 1-[(2S)-3-[4-[1-[4-[(2S)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl]-3-(4-chlorophenyl)imidazolidin-2-one (CID 143892738) is 1-[(2S)-3-[4-[1-[4-[(2S)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl]-3-(4-chlorophenyl)imidazolidin-2-one.
What is the SMILES notation for 1-[(2S)-3-[4-[1-[4-[(2S)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl]-3-(4-chlorophenyl)imidazolidin-2-one?
The canonical SMILES for 1-[(2S)-3-[4-[1-[4-[(2S)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl]-3-(4-chlorophenyl)imidazolidin-2-one is CC(c1ccc(OC[C@@H](O)CN2CCC(Cc3ccccc3)CC2)cc1)c1ccc(OC[C@@H](O)CN2CCN(c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of 1-[(2S)-3-[4-[1-[4-[(2S)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl]-3-(4-chlorophenyl)imidazolidin-2-one?
The InChIKey is VEDZXGSXMWMYRG-ZBPKGVQYSA-N. The full InChI is InChI=1S/C41H48ClN3O5/c1-30(33-7-15-39(16-8-33)49-28-37(46)26-43-21-19-32(20-22-43)25-31-5-3-2-4-6-31)34-9-17-40(18-10-34)50-29-38(47)27-44-23-24-45(41(44)48)36-13-11-35(42)12-14-36/h2-18,30,32,37-38,46-47H,19-29H2,1H3/t30?,37-,38-/m0/s1.
What are the key properties of 1-[(2S)-3-[4-[1-[4-[(2S)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl]-3-(4-chlorophenyl)imidazolidin-2-one?
1-[(2S)-3-[4-[1-[4-[(2S)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl]-3-(4-chlorophenyl)imidazolidin-2-one has a molecular weight of 698.30 g/mol, XLogP of 6.87, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-[4-[1-[4-[(2S)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]ethyl]phenoxy]-2-hydroxypropyl]-3-(4-chlorophenyl)imidazolidin-2-one is sourced from PubChem (CID 143892738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).