(1S,2R)-2-(2-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol

C26H29ClN2O2 — CID 12505375

IUPAC(1S,2R)-2-(2-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol
SMILESCOc1ccc(CN2CCN([C@H](c3ccccc3Cl)[C@@H](O)c3ccccc3)CC2)cc1
InChIInChI=1S/C26H29ClN2O2/c1-31-22-13-11-20(12-14-22)19-28-15-17-29(18-16-28)25(23-9-5-6-10-24(23)27)26(30)21-7-3-2-4-8-21/h2-14,25-26,30H,15-19H2,1H3/t25-,26+/m1/s1
InChIKeyIGFBDYAADYLYDQ-FTJBHMTQSA-N
MW436.98 g/mol
LogP4.94
Rot. Bonds7

About (1S,2R)-2-(2-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol

(1S,2R)-2-(2-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol (PubChem CID 12505375) has the molecular formula C26H29ClN2O2 and a molecular weight of 436.98 g/mol. Its IUPAC name is (1S,2R)-2-(2-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol.

Molecular Properties

Compound Name(1S,2R)-2-(2-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol
PubChem CID12505375
Molecular FormulaC26H29ClN2O2
Molecular Weight436.98 g/mol
Exact Mass436.19
IUPAC Name(1S,2R)-2-(2-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol
SMILESCOc1ccc(CN2CCN([C@H](c3ccccc3Cl)[C@@H](O)c3ccccc3)CC2)cc1
InChIInChI=1S/C26H29ClN2O2/c1-31-22-13-11-20(12-14-22)19-28-15-17-29(18-16-28)25(23-9-5-6-10-24(23)27)26(30)21-7-3-2-4-8-21/h2-14,25-26,30H,15-19H2,1H3/t25-,26+/m1/s1
InChIKeyIGFBDYAADYLYDQ-FTJBHMTQSA-N
XLogP4.94
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.98
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2R)-2-(2-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol with MolForge

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Related Compounds

2-({4-[(4-Chlorobenzyl)oxy]benzyl}amino)-1-phenyl-1-propanol hydrochloride
CID 2982231
(R)-(1-benzyl-4-(4-methoxybenzyl)piperazin-2-yl)methanol
CID 10087782
(1R,2S)-2-(4-benzylpiperazin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)propan-1-ol
CID 16111636
(1S,2S)-2-(4-benzylpiperazin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)propan-1-ol
CID 16124549
(1R,2R)-2-(4-benzylpiperazin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)propan-1-ol
CID 16124550
(1S,2R)-2-(4-benzylpiperazin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)propan-1-ol
CID 16124551
2-[1,3-Bis(4-methoxyphenyl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol
CID 44522804
1-[(4-Chlorophenyl)-phenylmethyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]piperazine;hydrochloride
CID 44523965
2-Chloro-4-[[4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]phenol
CID 44529120
4-[[4-(2-Benzhydryloxyethyl)piperazin-1-yl]methyl]-2-chlorophenol
CID 44529121
4-[[4-[2-[Bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]methyl]-2-chlorophenol
CID 44529122
2-[[4-[2-[(4-Chlorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]-5-methoxyphenol
CID 44529123

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-(2-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol?
The IUPAC name of (1S,2R)-2-(2-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol (CID 12505375) is (1S,2R)-2-(2-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol.
What is the SMILES notation for (1S,2R)-2-(2-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol?
The canonical SMILES for (1S,2R)-2-(2-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol is COc1ccc(CN2CCN([C@H](c3ccccc3Cl)[C@@H](O)c3ccccc3)CC2)cc1.
What is the InChIKey of (1S,2R)-2-(2-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol?
The InChIKey is IGFBDYAADYLYDQ-FTJBHMTQSA-N. The full InChI is InChI=1S/C26H29ClN2O2/c1-31-22-13-11-20(12-14-22)19-28-15-17-29(18-16-28)25(23-9-5-6-10-24(23)27)26(30)21-7-3-2-4-8-21/h2-14,25-26,30H,15-19H2,1H3/t25-,26+/m1/s1.
What are the key properties of (1S,2R)-2-(2-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol?
(1S,2R)-2-(2-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol has a molecular weight of 436.98 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-(2-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol is sourced from PubChem (CID 12505375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).