2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol

C26H28Cl2N2O3 — CID 58899964

IUPAC2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol
SMILESCOc1cc(C(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C26H28Cl2N2O3/c1-32-25-16-20(10-11-24(25)33-18-19-6-3-2-4-7-19)23(31)17-29-12-14-30(15-13-29)22-9-5-8-21(27)26(22)28/h2-11,16,23,31H,12-15,17-18H2,1H3
InChIKeyDPBSICXEKBJWLV-UHFFFAOYSA-N
MW487.43 g/mol
LogP5.44
Rot. Bonds8

About 2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol

2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol (PubChem CID 58899964) has the molecular formula C26H28Cl2N2O3 and a molecular weight of 487.43 g/mol. Its IUPAC name is 2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol.

Molecular Properties

Compound Name2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol
PubChem CID58899964
Molecular FormulaC26H28Cl2N2O3
Molecular Weight487.43 g/mol
Exact Mass486.15
IUPAC Name2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol
SMILESCOc1cc(C(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C26H28Cl2N2O3/c1-32-25-16-20(10-11-24(25)33-18-19-6-3-2-4-7-19)23(31)17-29-12-14-30(15-13-29)22-9-5-8-21(27)26(22)28/h2-11,16,23,31H,12-15,17-18H2,1H3
InChIKeyDPBSICXEKBJWLV-UHFFFAOYSA-N
XLogP5.44
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.43
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one
CID 13298564
2-[4-(3-chlorophenyl)piperazin-1-yl]-1-(3,4-dimethoxyphenyl)ethanol
CID 53180160
(1R)-2-[4-(2-chlorophenyl)piperazin-1-yl]-1-phenylethanol
CID 2101809
1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanol
CID 82120406
(1S)-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol
CID 63364701
1-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethanol
CID 56686974
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-phenylmethoxynaphthalen-1-yl)oxypropan-2-ol
CID 14966307
1-(3-chloro-4-methoxyphenyl)-2-piperidin-1-ylethanol
CID 82123734
1-(3-bromo-4-phenylmethoxyphenyl)-2-piperazin-1-ylethanol
CID 4303694
1-[(2,3-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3634777
1-(4-methoxy-3-phenylmethoxyphenyl)butan-1-ol
CID 83951248
1-(3-methoxy-4-phenylmethoxyphenyl)prop-2-yn-1-ol
CID 15888378

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol?
The IUPAC name of 2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol (CID 58899964) is 2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol.
What is the SMILES notation for 2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol?
The canonical SMILES for 2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol is COc1cc(C(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)ccc1OCc1ccccc1.
What is the InChIKey of 2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol?
The InChIKey is DPBSICXEKBJWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N2O3/c1-32-25-16-20(10-11-24(25)33-18-19-6-3-2-4-7-19)23(31)17-29-12-14-30(15-13-29)22-9-5-8-21(27)26(22)28/h2-11,16,23,31H,12-15,17-18H2,1H3.
What are the key properties of 2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol?
2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol has a molecular weight of 487.43 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol is sourced from PubChem (CID 58899964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).