1-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]-4-(6-methyl-2-pyridinyl)piperazine

C27H32ClN3O — CID 10623414

IUPAC1-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]-4-(6-methyl-2-pyridinyl)piperazine
SMILESCc1cccc(N2CCN(CCCc3cc(Cl)ccc3OCCc3ccccc3)CC2)n1
InChIInChI=1S/C27H32ClN3O/c1-22-7-5-11-27(29-22)31-18-16-30(17-19-31)15-6-10-24-21-25(28)12-13-26(24)32-20-14-23-8-3-2-4-9-23/h2-5,7-9,11-13,21H,6,10,14-20H2,1H3
InChIKeyDXBQAQOOFQNNMF-UHFFFAOYSA-N
MW450.03 g/mol
LogP5.42
Rot. Bonds9

About 1-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]-4-(6-methyl-2-pyridinyl)piperazine

1-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]-4-(6-methyl-2-pyridinyl)piperazine (PubChem CID 10623414) has the molecular formula C27H32ClN3O and a molecular weight of 450.03 g/mol. Its IUPAC name is 1-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]-4-(6-methyl-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]-4-(6-methyl-2-pyridinyl)piperazine
PubChem CID10623414
Molecular FormulaC27H32ClN3O
Molecular Weight450.03 g/mol
Exact Mass449.22
IUPAC Name1-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]-4-(6-methyl-2-pyridinyl)piperazine
SMILESCc1cccc(N2CCN(CCCc3cc(Cl)ccc3OCCc3ccccc3)CC2)n1
InChIInChI=1S/C27H32ClN3O/c1-22-7-5-11-27(29-22)31-18-16-30(17-19-31)15-6-10-24-21-25(28)12-13-26(24)32-20-14-23-8-3-2-4-9-23/h2-5,7-9,11-13,21H,6,10,14-20H2,1H3
InChIKeyDXBQAQOOFQNNMF-UHFFFAOYSA-N
XLogP5.42
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.03
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-methyl-2-pyridinyl)-4-(2-phenylethyl)piperazine
CID 133313558
1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine
CID 10496628
1-[2-(2-chlorophenoxy)ethyl]-4-(6-methyl-2-pyridinyl)piperazine
CID 133313594
1-[(5-chloro-2-phenoxyphenyl)methyl]-4-(3-phenylpropyl)piperazine
CID 23220745
1-[(5-chloro-2-pyridinyl)methyl]-4-(6-methyl-2-pyridinyl)piperazine
CID 75498823
1-[2-(2,5-dichlorophenoxy)ethyl]-4-(2-phenylethyl)piperazine
CID 112808904
1-[4-(5-chloro-2-ethoxyphenyl)butyl]piperazine
CID 83933258
2-methyl-4-[4-(2-phenylethyl)piperazin-1-yl]pyrimidine
CID 171335725
2-chloro-6-[4-(3-phenylpropyl)piperazin-1-yl]pyrazine
CID 110186182
[5-chloro-2-(3-phenylpropoxy)phenyl]methanol
CID 43324882
4-[3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]propyl]morpholine
CID 170870417
1-[3-(5-bromo-2-phenylmethoxyphenyl)propyl]-4-methylpiperazine
CID 170863402

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]-4-(6-methyl-2-pyridinyl)piperazine?
The IUPAC name of 1-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]-4-(6-methyl-2-pyridinyl)piperazine (CID 10623414) is 1-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]-4-(6-methyl-2-pyridinyl)piperazine.
What is the SMILES notation for 1-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]-4-(6-methyl-2-pyridinyl)piperazine?
The canonical SMILES for 1-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]-4-(6-methyl-2-pyridinyl)piperazine is Cc1cccc(N2CCN(CCCc3cc(Cl)ccc3OCCc3ccccc3)CC2)n1.
What is the InChIKey of 1-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]-4-(6-methyl-2-pyridinyl)piperazine?
The InChIKey is DXBQAQOOFQNNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O/c1-22-7-5-11-27(29-22)31-18-16-30(17-19-31)15-6-10-24-21-25(28)12-13-26(24)32-20-14-23-8-3-2-4-9-23/h2-5,7-9,11-13,21H,6,10,14-20H2,1H3.
What are the key properties of 1-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]-4-(6-methyl-2-pyridinyl)piperazine?
1-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]-4-(6-methyl-2-pyridinyl)piperazine has a molecular weight of 450.03 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]-4-(6-methyl-2-pyridinyl)piperazine is sourced from PubChem (CID 10623414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).