2-[[4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]-5-methoxyphenol

C27H31ClN2O3 — CID 44529123

IUPAC2-[[4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]-5-methoxyphenol
SMILESCOc1ccc(CN2CCN(CCOC(c3ccccc3)c3ccc(Cl)cc3)CC2)c(O)c1
InChIInChI=1S/C27H31ClN2O3/c1-32-25-12-9-23(26(31)19-25)20-30-15-13-29(14-16-30)17-18-33-27(21-5-3-2-4-6-21)22-7-10-24(28)11-8-22/h2-12,19,27,31H,13-18,20H2,1H3
InChIKeySQXFUONBSABMAQ-UHFFFAOYSA-N
MW467.01 g/mol
LogP4.98
Rot. Bonds9

About 2-[[4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]-5-methoxyphenol

2-[[4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]-5-methoxyphenol (PubChem CID 44529123) has the molecular formula C27H31ClN2O3 and a molecular weight of 467.01 g/mol. Its IUPAC name is 2-[[4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[[4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]-5-methoxyphenol
PubChem CID44529123
Molecular FormulaC27H31ClN2O3
Molecular Weight467.01 g/mol
Exact Mass466.20
IUPAC Name2-[[4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]-5-methoxyphenol
SMILESCOc1ccc(CN2CCN(CCOC(c3ccccc3)c3ccc(Cl)cc3)CC2)c(O)c1
InChIInChI=1S/C27H31ClN2O3/c1-32-25-12-9-23(26(31)19-25)20-30-15-13-29(14-16-30)17-18-33-27(21-5-3-2-4-6-21)22-7-10-24(28)11-8-22/h2-12,19,27,31H,13-18,20H2,1H3
InChIKeySQXFUONBSABMAQ-UHFFFAOYSA-N
XLogP4.98
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-benzylpiperazin-1-yl)methyl]-5-methoxyphenol
CID 783532
3-[[4-[2-[(S)-(3,4-difluorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]benzene-1,2-diol
CID 92768665
1-[2-[bis(4-chlorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine
CID 176945327
1-[2-[(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 12634871
4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-1,4-thiazepane;hydrochloride
CID 20846597
(Z)-but-2-enedioic acid;1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-phenylpiperazine
CID 6436567
5-methoxy-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol
CID 3816451
4-methoxy-2-[(4-propylpiperazin-1-yl)methyl]phenol
CID 82975290
1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-ol
CID 2845869
1-(2-benzhydryloxyethyl)azetidine
CID 23275348
5-methoxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol
CID 82979792
2-[(4-cyclopentylpiperazin-1-yl)methyl]-5-methoxyphenol
CID 82959226

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]-5-methoxyphenol?
The IUPAC name of 2-[[4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]-5-methoxyphenol (CID 44529123) is 2-[[4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]-5-methoxyphenol.
What is the SMILES notation for 2-[[4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]-5-methoxyphenol?
The canonical SMILES for 2-[[4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]-5-methoxyphenol is COc1ccc(CN2CCN(CCOC(c3ccccc3)c3ccc(Cl)cc3)CC2)c(O)c1.
What is the InChIKey of 2-[[4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]-5-methoxyphenol?
The InChIKey is SQXFUONBSABMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O3/c1-32-25-12-9-23(26(31)19-25)20-30-15-13-29(14-16-30)17-18-33-27(21-5-3-2-4-6-21)22-7-10-24(28)11-8-22/h2-12,19,27,31H,13-18,20H2,1H3.
What are the key properties of 2-[[4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]-5-methoxyphenol?
2-[[4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]-5-methoxyphenol has a molecular weight of 467.01 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]-5-methoxyphenol is sourced from PubChem (CID 44529123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).