(2S)-2-(benzhydryloxymethyl)-1-[3-(4-methoxyphenyl)propyl]pyrrolidine;(2S)-2-[bis(4-chlorophenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine;(2S)-2-[bis(4-methoxyphenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine

C84H97Cl2N3O8 — CID 159429693

IUPAC(2S)-2-(benzhydryloxymethyl)-1-[3-(4-methoxyphenyl)propyl]pyrrolidine;(2S)-2-[bis(4-chlorophenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine;(2S)-2-[bis(4-methoxyphenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine
SMILESCOc1ccc(CCCN2CCC[C@H]2COC(c2ccccc2)c2ccccc2)cc1.COc1ccc(CCN2CCC[C@H]2COC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.COc1ccc(CCN2CCC[C@H]2COC(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H35NO4.C28H33NO2.C27H29Cl2NO2/c1-31-26-12-6-22(7-13-26)18-20-30-19-4-5-25(30)21-34-29(23-8-14-27(32-2)15-9-23)24-10-16-28(33-3)17-11-24;1-30-27-18-16-23(17-19-27)10-8-20-29-21-9-15-26(29)22-31-28(24-11-4-2-5-12-24)25-13-6-3-7-14-25;1-31-26-14-4-20(5-15-26)16-18-30-17-2-3-25(30)19-32-27(21-6-10-23(28)11-7-21)22-8-12-24(29)13-9-22/h6-17,25,29H,4-5,18-21H2,1-3H3;2-7,11-14,16-19,26,28H,8-10,15,20-22H2,1H3;4-15,25,27H,2-3,16-19H2,1H3/t25-;26-;25-/m000/s1
InChIKeyLQVDTHUGDUYTPG-BAAGHHFQSA-N
MW1347.62 g/mol
LogP18.24
Rot. Bonds30

About (2S)-2-(benzhydryloxymethyl)-1-[3-(4-methoxyphenyl)propyl]pyrrolidine;(2S)-2-[bis(4-chlorophenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine;(2S)-2-[bis(4-methoxyphenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine

(2S)-2-(benzhydryloxymethyl)-1-[3-(4-methoxyphenyl)propyl]pyrrolidine;(2S)-2-[bis(4-chlorophenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine;(2S)-2-[bis(4-methoxyphenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine (PubChem CID 159429693) has the molecular formula C84H97Cl2N3O8 and a molecular weight of 1347.62 g/mol. Its IUPAC name is (2S)-2-(benzhydryloxymethyl)-1-[3-(4-methoxyphenyl)propyl]pyrrolidine;(2S)-2-[bis(4-chlorophenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine;(2S)-2-[bis(4-methoxyphenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-(benzhydryloxymethyl)-1-[3-(4-methoxyphenyl)propyl]pyrrolidine;(2S)-2-[bis(4-chlorophenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine;(2S)-2-[bis(4-methoxyphenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine
PubChem CID159429693
Molecular FormulaC84H97Cl2N3O8
Molecular Weight1347.62 g/mol
Exact Mass1345.67
IUPAC Name(2S)-2-(benzhydryloxymethyl)-1-[3-(4-methoxyphenyl)propyl]pyrrolidine;(2S)-2-[bis(4-chlorophenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine;(2S)-2-[bis(4-methoxyphenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine
SMILESCOc1ccc(CCCN2CCC[C@H]2COC(c2ccccc2)c2ccccc2)cc1.COc1ccc(CCN2CCC[C@H]2COC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.COc1ccc(CCN2CCC[C@H]2COC(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H35NO4.C28H33NO2.C27H29Cl2NO2/c1-31-26-12-6-22(7-13-26)18-20-30-19-4-5-25(30)21-34-29(23-8-14-27(32-2)15-9-23)24-10-16-28(33-3)17-11-24;1-30-27-18-16-23(17-19-27)10-8-20-29-21-9-15-26(29)22-31-28(24-11-4-2-5-12-24)25-13-6-3-7-14-25;1-31-26-14-4-20(5-15-26)16-18-30-17-2-3-25(30)19-32-27(21-6-10-23(28)11-7-21)22-8-12-24(29)13-9-22/h6-17,25,29H,4-5,18-21H2,1-3H3;2-7,11-14,16-19,26,28H,8-10,15,20-22H2,1H3;4-15,25,27H,2-3,16-19H2,1H3/t25-;26-;25-/m000/s1
InChIKeyLQVDTHUGDUYTPG-BAAGHHFQSA-N
XLogP18.24
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001347.62
LogP ≤ 518.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-(benzhydryloxymethyl)-1-[3-(4-methoxyphenyl)propyl]pyrrolidine;(2S)-2-[bis(4-chlorophenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine;(2S)-2-[bis(4-methoxyphenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine with MolForge

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Related Compounds

2-(2-benzhydryloxyethyl)-1-methylpyrrolidine;(2S)-2-(benzhydryloxymethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine;1-(2,2-dicyclohexylethyl)piperidine;1-(2,2-diphenylethyl)piperidine
CID 159066103
4-(benzhydryloxymethyl)-1-[2-(4-methoxyphenyl)ethyl]piperidine;tritiomethane
CID 159926566
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-2-yl]propan-2-ol
CID 114337924
2-(benzhydryloxymethyl)-1-methylpiperidine
CID 23337120
4-[2-[bis(4-methoxyphenyl)methoxy]ethyl]-1-(3-phenylpropyl)piperidine
CID 11798707
11-[[(2R)-1-[3-(4-methoxyphenyl)propyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzoxazepine
CID 59062713
1-[2-[bis(4-chlorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine
CID 176945327
(2R)-2-hydroxy-2-phenylacetic acid;11-[[(2S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-6H-benzo[c][1,5]benzothiazepine
CID 131717092
1-[[(2S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2,4-triazole
CID 95333562
(2R)-2-(methoxymethyl)-1-[3-(4-methoxyphenoxy)propyl]pyrrolidine
CID 91831409
N-[2-(4-chlorophenyl)ethyl]-N-[1-[3-(4-methoxyphenyl)propyl]piperidin-4-yl]benzamide
CID 44589629
N-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-2-yl]methyl]ethanamine
CID 65446383

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzhydryloxymethyl)-1-[3-(4-methoxyphenyl)propyl]pyrrolidine;(2S)-2-[bis(4-chlorophenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine;(2S)-2-[bis(4-methoxyphenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine?
The IUPAC name of (2S)-2-(benzhydryloxymethyl)-1-[3-(4-methoxyphenyl)propyl]pyrrolidine;(2S)-2-[bis(4-chlorophenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine;(2S)-2-[bis(4-methoxyphenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine (CID 159429693) is (2S)-2-(benzhydryloxymethyl)-1-[3-(4-methoxyphenyl)propyl]pyrrolidine;(2S)-2-[bis(4-chlorophenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine;(2S)-2-[bis(4-methoxyphenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine.
What is the SMILES notation for (2S)-2-(benzhydryloxymethyl)-1-[3-(4-methoxyphenyl)propyl]pyrrolidine;(2S)-2-[bis(4-chlorophenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine;(2S)-2-[bis(4-methoxyphenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine?
The canonical SMILES for (2S)-2-(benzhydryloxymethyl)-1-[3-(4-methoxyphenyl)propyl]pyrrolidine;(2S)-2-[bis(4-chlorophenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine;(2S)-2-[bis(4-methoxyphenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine is COc1ccc(CCCN2CCC[C@H]2COC(c2ccccc2)c2ccccc2)cc1.COc1ccc(CCN2CCC[C@H]2COC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.COc1ccc(CCN2CCC[C@H]2COC(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2S)-2-(benzhydryloxymethyl)-1-[3-(4-methoxyphenyl)propyl]pyrrolidine;(2S)-2-[bis(4-chlorophenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine;(2S)-2-[bis(4-methoxyphenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine?
The InChIKey is LQVDTHUGDUYTPG-BAAGHHFQSA-N. The full InChI is InChI=1S/C29H35NO4.C28H33NO2.C27H29Cl2NO2/c1-31-26-12-6-22(7-13-26)18-20-30-19-4-5-25(30)21-34-29(23-8-14-27(32-2)15-9-23)24-10-16-28(33-3)17-11-24;1-30-27-18-16-23(17-19-27)10-8-20-29-21-9-15-26(29)22-31-28(24-11-4-2-5-12-24)25-13-6-3-7-14-25;1-31-26-14-4-20(5-15-26)16-18-30-17-2-3-25(30)19-32-27(21-6-10-23(28)11-7-21)22-8-12-24(29)13-9-22/h6-17,25,29H,4-5,18-21H2,1-3H3;2-7,11-14,16-19,26,28H,8-10,15,20-22H2,1H3;4-15,25,27H,2-3,16-19H2,1H3/t25-;26-;25-/m000/s1.
What are the key properties of (2S)-2-(benzhydryloxymethyl)-1-[3-(4-methoxyphenyl)propyl]pyrrolidine;(2S)-2-[bis(4-chlorophenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine;(2S)-2-[bis(4-methoxyphenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine?
(2S)-2-(benzhydryloxymethyl)-1-[3-(4-methoxyphenyl)propyl]pyrrolidine;(2S)-2-[bis(4-chlorophenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine;(2S)-2-[bis(4-methoxyphenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine has a molecular weight of 1347.62 g/mol, XLogP of 18.24, 30 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzhydryloxymethyl)-1-[3-(4-methoxyphenyl)propyl]pyrrolidine;(2S)-2-[bis(4-chlorophenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine;(2S)-2-[bis(4-methoxyphenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine is sourced from PubChem (CID 159429693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).