1-[(3,4-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine

C26H28Cl2N2O2 — CID 3938650

IUPAC1-[(3,4-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine
SMILESCCOc1cc(C(c2ccc(Cl)c(Cl)c2)N2CCNCC2)ccc1OCc1ccccc1
InChIInChI=1S/C26H28Cl2N2O2/c1-2-31-25-17-21(9-11-24(25)32-18-19-6-4-3-5-7-19)26(30-14-12-29-13-15-30)20-8-10-22(27)23(28)16-20/h3-11,16-17,26,29H,2,12-15,18H2,1H3
InChIKeyXYPMAZBQKISOBH-UHFFFAOYSA-N
MW471.43 g/mol
LogP5.97
Rot. Bonds8

About 1-[(3,4-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine

1-[(3,4-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine (PubChem CID 3938650) has the molecular formula C26H28Cl2N2O2 and a molecular weight of 471.43 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine
PubChem CID3938650
Molecular FormulaC26H28Cl2N2O2
Molecular Weight471.43 g/mol
Exact Mass470.15
IUPAC Name1-[(3,4-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine
SMILESCCOc1cc(C(c2ccc(Cl)c(Cl)c2)N2CCNCC2)ccc1OCc1ccccc1
InChIInChI=1S/C26H28Cl2N2O2/c1-2-31-25-17-21(9-11-24(25)32-18-19-6-4-3-5-7-19)26(30-14-12-29-13-15-30)20-8-10-22(27)23(28)16-20/h3-11,16-17,26,29H,2,12-15,18H2,1H3
InChIKeyXYPMAZBQKISOBH-UHFFFAOYSA-N
XLogP5.97
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.43
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-dichlorophenyl)-(3,4-diethoxyphenyl)methyl]piperazine
CID 5216730
1-[(3-chlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine
CID 3580291
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine
CID 4213882
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
CID 5133295
1-[(3-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 4271499
1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3735914
1-[(3-chlorophenyl)-(3,4-diethoxyphenyl)methyl]piperazine
CID 5238145
1-[(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305499
1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171280600
1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-4-methylpentyl]piperazine
CID 171311115
1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171280598
(3R)-3-(3-ethoxy-4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189208

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine?
The IUPAC name of 1-[(3,4-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine (CID 3938650) is 1-[(3,4-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-[(3,4-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine is CCOc1cc(C(c2ccc(Cl)c(Cl)c2)N2CCNCC2)ccc1OCc1ccccc1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine?
The InChIKey is XYPMAZBQKISOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N2O2/c1-2-31-25-17-21(9-11-24(25)32-18-19-6-4-3-5-7-19)26(30-14-12-29-13-15-30)20-8-10-22(27)23(28)16-20/h3-11,16-17,26,29H,2,12-15,18H2,1H3.
What are the key properties of 1-[(3,4-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine?
1-[(3,4-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine has a molecular weight of 471.43 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine is sourced from PubChem (CID 3938650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).