1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-phenylpiperazine

C27H32N2O2 — CID 110181956

IUPAC1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-phenylpiperazine
SMILESCc1ccc(OCC(COc2ccc(C)cc2)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C27H32N2O2/c1-22-8-12-26(13-9-22)30-20-25(21-31-27-14-10-23(2)11-15-27)29-18-16-28(17-19-29)24-6-4-3-5-7-24/h3-15,25H,16-21H2,1-2H3
InChIKeyVZZCNOBUCJISDB-UHFFFAOYSA-N
MW416.57 g/mol
LogP4.95
Rot. Bonds8

About 1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-phenylpiperazine

1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-phenylpiperazine (PubChem CID 110181956) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-phenylpiperazine.

Molecular Properties

Compound Name1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-phenylpiperazine
PubChem CID110181956
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Name1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-phenylpiperazine
SMILESCc1ccc(OCC(COc2ccc(C)cc2)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C27H32N2O2/c1-22-8-12-26(13-9-22)30-20-25(21-31-27-14-10-23(2)11-15-27)29-18-16-28(17-19-29)24-6-4-3-5-7-24/h3-15,25H,16-21H2,1-2H3
InChIKeyVZZCNOBUCJISDB-UHFFFAOYSA-N
XLogP4.95
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-(4-fluorophenyl)piperazine
CID 110181954
1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-[2-(trifluoromethyl)phenyl]piperazine
CID 110182019
(2S)-1-(4-methylphenoxy)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol
CID 92856434
(2R)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 735579
(2S)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2062296
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 8669631
(2R)-1-(3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 764656
(2S)-1-(4-tert-butylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1177221
(2R)-1-(4-ethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 722988
1-(3,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2882985
1-(4-chlorophenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol chloride
CID 53352471
N-ethyl-3-methoxy-2-(4-phenylpiperazin-1-yl)propan-1-amine
CID 103225282

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-phenylpiperazine?
The IUPAC name of 1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-phenylpiperazine (CID 110181956) is 1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-phenylpiperazine.
What is the SMILES notation for 1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-phenylpiperazine?
The canonical SMILES for 1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-phenylpiperazine is Cc1ccc(OCC(COc2ccc(C)cc2)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-phenylpiperazine?
The InChIKey is VZZCNOBUCJISDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-22-8-12-26(13-9-22)30-20-25(21-31-27-14-10-23(2)11-15-27)29-18-16-28(17-19-29)24-6-4-3-5-7-24/h3-15,25H,16-21H2,1-2H3.
What are the key properties of 1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-phenylpiperazine?
1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-phenylpiperazine has a molecular weight of 416.57 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-bis(4-methylphenoxy)propan-2-yl]-4-phenylpiperazine is sourced from PubChem (CID 110181956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).