2-[(2R)-4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol

C23H31ClN2O3 — CID 98587425

IUPAC2-[(2R)-4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
SMILESCOc1cc(CN2CCN(Cc3ccccc3C)[C@H](CCO)C2)cc(Cl)c1OC
InChIInChI=1S/C23H31ClN2O3/c1-17-6-4-5-7-19(17)15-26-10-9-25(16-20(26)8-11-27)14-18-12-21(24)23(29-3)22(13-18)28-2/h4-7,12-13,20,27H,8-11,14-16H2,1-3H3/t20-/m1/s1
InChIKeyBTHCLNVNFNWBHX-HXUWFJFHSA-N
MW418.97 g/mol
LogP3.73
Rot. Bonds8

About 2-[(2R)-4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol

2-[(2R)-4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 98587425) has the molecular formula C23H31ClN2O3 and a molecular weight of 418.97 g/mol. Its IUPAC name is 2-[(2R)-4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2R)-4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
PubChem CID98587425
Molecular FormulaC23H31ClN2O3
Molecular Weight418.97 g/mol
Exact Mass418.20
IUPAC Name2-[(2R)-4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
SMILESCOc1cc(CN2CCN(Cc3ccccc3C)[C@H](CCO)C2)cc(Cl)c1OC
InChIInChI=1S/C23H31ClN2O3/c1-17-6-4-5-7-19(17)15-26-10-9-25(16-20(26)8-11-27)14-18-12-21(24)23(29-3)22(13-18)28-2/h4-7,12-13,20,27H,8-11,14-16H2,1-3H3/t20-/m1/s1
InChIKeyBTHCLNVNFNWBHX-HXUWFJFHSA-N
XLogP3.73
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2R)-4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol with MolForge

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Related Compounds

4-[[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 45239967
2-[(2S)-4-[(3,4-dimethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 51635489
2-chloro-4-[[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methoxyphenol
CID 98573467
2-[4-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 45238053
2-[4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-propan-2-ylpiperazin-2-yl]ethanol
CID 45189192
2-[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 45240182
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 45206531
2-[4-[(3,5-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 45178650
2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 45194079
2-[(2S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 29088397
2-[(2R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98586008
2-[1-(2,2-dimethylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45205517

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2R)-4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol (CID 98587425) is 2-[(2R)-4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2R)-4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2R)-4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol is COc1cc(CN2CCN(Cc3ccccc3C)[C@H](CCO)C2)cc(Cl)c1OC.
What is the InChIKey of 2-[(2R)-4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is BTHCLNVNFNWBHX-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H31ClN2O3/c1-17-6-4-5-7-19(17)15-26-10-9-25(16-20(26)8-11-27)14-18-12-21(24)23(29-3)22(13-18)28-2/h4-7,12-13,20,27H,8-11,14-16H2,1-3H3/t20-/m1/s1.
What are the key properties of 2-[(2R)-4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol?
2-[(2R)-4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 418.97 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 98587425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).