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

C22H29ClN2O4 — CID 98588325

IUPAC2-chloro-4-[[(3R)-4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
SMILESCOc1cc(CN2CCN(Cc3ccc(O)c(Cl)c3)C[C@H]2CCO)cc(OC)c1
InChIInChI=1S/C22H29ClN2O4/c1-28-19-9-17(10-20(12-19)29-2)14-25-7-6-24(15-18(25)5-8-26)13-16-3-4-22(27)21(23)11-16/h3-4,9-12,18,26-27H,5-8,13-15H2,1-2H3/t18-/m1/s1
InChIKeyYAFLTSYZQRLUQS-GOSISDBHSA-N
MW420.94 g/mol
LogP3.13
Rot. Bonds8

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

2-chloro-4-[[(3R)-4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol (PubChem CID 98588325) has the molecular formula C22H29ClN2O4 and a molecular weight of 420.94 g/mol. Its IUPAC name is 2-chloro-4-[[(3R)-4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[[(3R)-4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
PubChem CID98588325
Molecular FormulaC22H29ClN2O4
Molecular Weight420.94 g/mol
Exact Mass420.18
IUPAC Name2-chloro-4-[[(3R)-4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
SMILESCOc1cc(CN2CCN(Cc3ccc(O)c(Cl)c3)C[C@H]2CCO)cc(OC)c1
InChIInChI=1S/C22H29ClN2O4/c1-28-19-9-17(10-20(12-19)29-2)14-25-7-6-24(15-18(25)5-8-26)13-16-3-4-22(27)21(23)11-16/h3-4,9-12,18,26-27H,5-8,13-15H2,1-2H3/t18-/m1/s1
InChIKeyYAFLTSYZQRLUQS-GOSISDBHSA-N
XLogP3.13
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-4-[[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 45182941
2-[(2R)-4-[(3,4-difluorophenyl)methyl]-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98576280
4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol
CID 29208692
4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethylphenol
CID 29021868
2-[(2R)-4-(cyclopropylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98567856
2-[(2S)-1-[(4-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 51635847
2-[1-[(3,5-dimethoxyphenyl)methyl]-4-[[5-(hydroxymethyl)furan-2-yl]methyl]piperazin-2-yl]ethanol
CID 45212256
2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 98587642
2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(2,5-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 51901673
2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 51634610
2-[[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenol
CID 45180634
2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(1,3-thiazol-2-ylmethyl)piperazin-2-yl]ethanol
CID 98587999

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(3R)-4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol?
The IUPAC name of 2-chloro-4-[[(3R)-4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol (CID 98588325) is 2-chloro-4-[[(3R)-4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 2-chloro-4-[[(3R)-4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol?
The canonical SMILES for 2-chloro-4-[[(3R)-4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol is COc1cc(CN2CCN(Cc3ccc(O)c(Cl)c3)C[C@H]2CCO)cc(OC)c1.
What is the InChIKey of 2-chloro-4-[[(3R)-4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol?
The InChIKey is YAFLTSYZQRLUQS-GOSISDBHSA-N. The full InChI is InChI=1S/C22H29ClN2O4/c1-28-19-9-17(10-20(12-19)29-2)14-25-7-6-24(15-18(25)5-8-26)13-16-3-4-22(27)21(23)11-16/h3-4,9-12,18,26-27H,5-8,13-15H2,1-2H3/t18-/m1/s1.
What are the key properties of 2-chloro-4-[[(3R)-4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol?
2-chloro-4-[[(3R)-4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol has a molecular weight of 420.94 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(3R)-4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 98588325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).