2-[(4-phenylmethoxyphenoxy)methyl]-1-(4-propan-2-ylphenyl)piperazine;hydrochloride

C27H33ClN2O2 — CID 67087030

IUPAC2-[(4-phenylmethoxyphenoxy)methyl]-1-(4-propan-2-ylphenyl)piperazine;hydrochloride
SMILESCC(C)c1ccc(N2CCNCC2COc2ccc(OCc3ccccc3)cc2)cc1.Cl
InChIInChI=1S/C27H32N2O2.ClH/c1-21(2)23-8-10-24(11-9-23)29-17-16-28-18-25(29)20-31-27-14-12-26(13-15-27)30-19-22-6-4-3-5-7-22;/h3-15,21,25,28H,16-20H2,1-2H3;1H
InChIKeyWJPMQRXAFNHWQA-UHFFFAOYSA-N
MW453.03 g/mol
LogP5.67
Rot. Bonds8

About 2-[(4-phenylmethoxyphenoxy)methyl]-1-(4-propan-2-ylphenyl)piperazine;hydrochloride

2-[(4-phenylmethoxyphenoxy)methyl]-1-(4-propan-2-ylphenyl)piperazine;hydrochloride (PubChem CID 67087030) has the molecular formula C27H33ClN2O2 and a molecular weight of 453.03 g/mol. Its IUPAC name is 2-[(4-phenylmethoxyphenoxy)methyl]-1-(4-propan-2-ylphenyl)piperazine;hydrochloride.

Molecular Properties

Compound Name2-[(4-phenylmethoxyphenoxy)methyl]-1-(4-propan-2-ylphenyl)piperazine;hydrochloride
PubChem CID67087030
Molecular FormulaC27H33ClN2O2
Molecular Weight453.03 g/mol
Exact Mass452.22
IUPAC Name2-[(4-phenylmethoxyphenoxy)methyl]-1-(4-propan-2-ylphenyl)piperazine;hydrochloride
SMILESCC(C)c1ccc(N2CCNCC2COc2ccc(OCc3ccccc3)cc2)cc1.Cl
InChIInChI=1S/C27H32N2O2.ClH/c1-21(2)23-8-10-24(11-9-23)29-17-16-28-18-25(29)20-31-27-14-12-26(13-15-27)30-19-22-6-4-3-5-7-22;/h3-15,21,25,28H,16-20H2,1-2H3;1H
InChIKeyWJPMQRXAFNHWQA-UHFFFAOYSA-N
XLogP5.67
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.03
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-2-(phenoxymethyl)piperazine
CID 68843813
N-[(1-methylpiperazin-2-yl)methyl]-1-(4-phenylmethoxyphenyl)ethanamine
CID 167904486
2-[(4-chlorophenoxy)methyl]-1-(4-cyclohexylphenyl)piperazine
CID 67087042
1-[(1S)-1-(4-phenylmethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171281105
4-[[4-benzyl-1-(4-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzenesulfonamide
CID 67086831
1-[(4-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperazine
CID 3763712
(2R)-2-(4-phenylmethoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183535
1-[(1S)-2-cyclopropyl-1-(4-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171281131
1-methyl-2-[(4-phenylmethoxyphenoxy)methyl]piperidine;hydrochloride
CID 70065805
1-(4-phenylmethoxyphenyl)ethanethiol
CID 43124131
1-[(1S)-2,2,2-trifluoro-1-(4-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171293730
1-[1-(4-phenylmethoxyphenyl)ethyl]piperidin-4-one
CID 167714155

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenylmethoxyphenoxy)methyl]-1-(4-propan-2-ylphenyl)piperazine;hydrochloride?
The IUPAC name of 2-[(4-phenylmethoxyphenoxy)methyl]-1-(4-propan-2-ylphenyl)piperazine;hydrochloride (CID 67087030) is 2-[(4-phenylmethoxyphenoxy)methyl]-1-(4-propan-2-ylphenyl)piperazine;hydrochloride.
What is the SMILES notation for 2-[(4-phenylmethoxyphenoxy)methyl]-1-(4-propan-2-ylphenyl)piperazine;hydrochloride?
The canonical SMILES for 2-[(4-phenylmethoxyphenoxy)methyl]-1-(4-propan-2-ylphenyl)piperazine;hydrochloride is CC(C)c1ccc(N2CCNCC2COc2ccc(OCc3ccccc3)cc2)cc1.Cl.
What is the InChIKey of 2-[(4-phenylmethoxyphenoxy)methyl]-1-(4-propan-2-ylphenyl)piperazine;hydrochloride?
The InChIKey is WJPMQRXAFNHWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2.ClH/c1-21(2)23-8-10-24(11-9-23)29-17-16-28-18-25(29)20-31-27-14-12-26(13-15-27)30-19-22-6-4-3-5-7-22;/h3-15,21,25,28H,16-20H2,1-2H3;1H.
What are the key properties of 2-[(4-phenylmethoxyphenoxy)methyl]-1-(4-propan-2-ylphenyl)piperazine;hydrochloride?
2-[(4-phenylmethoxyphenoxy)methyl]-1-(4-propan-2-ylphenyl)piperazine;hydrochloride has a molecular weight of 453.03 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenylmethoxyphenoxy)methyl]-1-(4-propan-2-ylphenyl)piperazine;hydrochloride is sourced from PubChem (CID 67087030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).