2-(2-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol

C27H31ClN2O3 — CID 12505446

IUPAC2-(2-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol
SMILESCOc1ccc(CN2CCN(C(c3ccccc3Cl)C(O)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C27H31ClN2O3/c1-32-24-13-12-20(18-25(24)33-2)19-29-14-16-30(17-15-29)26(22-10-6-7-11-23(22)28)27(31)21-8-4-3-5-9-21/h3-13,18,26-27,31H,14-17,19H2,1-2H3
InChIKeyRMRZSLATISWEPA-UHFFFAOYSA-N
MW467.01 g/mol
LogP4.95
Rot. Bonds8

About 2-(2-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol

2-(2-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol (PubChem CID 12505446) has the molecular formula C27H31ClN2O3 and a molecular weight of 467.01 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol.

Molecular Properties

Compound Name2-(2-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol
PubChem CID12505446
Molecular FormulaC27H31ClN2O3
Molecular Weight467.01 g/mol
Exact Mass466.20
IUPAC Name2-(2-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol
SMILESCOc1ccc(CN2CCN(C(c3ccccc3Cl)C(O)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C27H31ClN2O3/c1-32-24-13-12-20(18-25(24)33-2)19-29-14-16-30(17-15-29)26(22-10-6-7-11-23(22)28)27(31)21-8-4-3-5-9-21/h3-13,18,26-27,31H,14-17,19H2,1-2H3
InChIKeyRMRZSLATISWEPA-UHFFFAOYSA-N
XLogP4.95
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2R)-2-(2-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol
CID 12505375
(1R,2R)-2-(2-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol;hydrochloride
CID 90668409
1-[(3,4-dimethoxyphenyl)methyl]-4-propan-2-ylpiperazine
CID 764481
(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide
CID 30622733
1-[(3,4-dimethoxyphenyl)methyl]-4-(1-pyridin-3-ylethyl)piperazine
CID 56789971
1-[(3,4-dimethoxyphenyl)methyl]-4-[(1S)-1-pyridin-3-ylethyl]piperazine
CID 95626118
[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-2-ylmethanol
CID 110220840
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068
4-benzyl-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 765092
1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 1067931
[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]-(1-methylimidazol-2-yl)methanol
CID 110220715

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol?
The IUPAC name of 2-(2-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol (CID 12505446) is 2-(2-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol.
What is the SMILES notation for 2-(2-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol?
The canonical SMILES for 2-(2-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol is COc1ccc(CN2CCN(C(c3ccccc3Cl)C(O)c3ccccc3)CC2)cc1OC.
What is the InChIKey of 2-(2-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol?
The InChIKey is RMRZSLATISWEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O3/c1-32-24-13-12-20(18-25(24)33-2)19-29-14-16-30(17-15-29)26(22-10-6-7-11-23(22)28)27(31)21-8-4-3-5-9-21/h3-13,18,26-27,31H,14-17,19H2,1-2H3.
What are the key properties of 2-(2-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol?
2-(2-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol has a molecular weight of 467.01 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol is sourced from PubChem (CID 12505446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).