2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-phenylmethoxyphenol;dihydrochloride

C23H32Cl2N2O2 — CID 171283049

IUPAC2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-phenylmethoxyphenol;dihydrochloride
SMILESCl.Cl.Oc1cc(OCc2ccccc2)ccc1[C@H](C1CCCC1)N1CCNCC1
InChIInChI=1S/C23H30N2O2.2ClH/c26-22-16-20(27-17-18-6-2-1-3-7-18)10-11-21(22)23(19-8-4-5-9-19)25-14-12-24-13-15-25;;/h1-3,6-7,10-11,16,19,23-24,26H,4-5,8-9,12-15,17H2;2*1H/t23-;;/m0../s1
InChIKeyJHBHCPOWCJUMBB-IFUPQEAVSA-N
MW439.43 g/mol
LogP4.95
Rot. Bonds6

About 2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-phenylmethoxyphenol;dihydrochloride

2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-phenylmethoxyphenol;dihydrochloride (PubChem CID 171283049) has the molecular formula C23H32Cl2N2O2 and a molecular weight of 439.43 g/mol. Its IUPAC name is 2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-phenylmethoxyphenol;dihydrochloride.

Molecular Properties

Compound Name2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-phenylmethoxyphenol;dihydrochloride
PubChem CID171283049
Molecular FormulaC23H32Cl2N2O2
Molecular Weight439.43 g/mol
Exact Mass438.18
IUPAC Name2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-phenylmethoxyphenol;dihydrochloride
SMILESCl.Cl.Oc1cc(OCc2ccccc2)ccc1[C@H](C1CCCC1)N1CCNCC1
InChIInChI=1S/C23H30N2O2.2ClH/c26-22-16-20(27-17-18-6-2-1-3-7-18)10-11-21(22)23(19-8-4-5-9-19)25-14-12-24-13-15-25;;/h1-3,6-7,10-11,16,19,23-24,26H,4-5,8-9,12-15,17H2;2*1H/t23-;;/m0../s1
InChIKeyJHBHCPOWCJUMBB-IFUPQEAVSA-N
XLogP4.95
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-phenylmethoxy-2-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171283033
5-phenylmethoxy-2-[(1S)-1-piperazin-1-ylethyl]phenol
CID 171283032
2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-5-methoxyphenol
CID 171274434
5-phenylmethoxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171295657
2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]-5-phenylmethoxyphenol;dihydrochloride
CID 171311256
1-[(S)-cyclopropyl-(3-phenylmethoxyphenyl)methyl]piperazine
CID 171281179
2-[(R)-amino(cyclohexyl)methyl]-5-phenylmethoxyphenol;hydrochloride
CID 171214482
(3S)-3-(2-hydroxy-4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306383
1-[(R)-cyclopropyl-(2-phenylmethoxyphenyl)methyl]piperazine
CID 171295550
1-[(S)-cyclopentyl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171280609
1-[(S)-oxan-4-yl-(3-phenylmethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171281190
2-[(S)-cyclopropyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171274651

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-phenylmethoxyphenol;dihydrochloride?
The IUPAC name of 2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-phenylmethoxyphenol;dihydrochloride (CID 171283049) is 2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-phenylmethoxyphenol;dihydrochloride.
What is the SMILES notation for 2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-phenylmethoxyphenol;dihydrochloride?
The canonical SMILES for 2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-phenylmethoxyphenol;dihydrochloride is Cl.Cl.Oc1cc(OCc2ccccc2)ccc1[C@H](C1CCCC1)N1CCNCC1.
What is the InChIKey of 2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-phenylmethoxyphenol;dihydrochloride?
The InChIKey is JHBHCPOWCJUMBB-IFUPQEAVSA-N. The full InChI is InChI=1S/C23H30N2O2.2ClH/c26-22-16-20(27-17-18-6-2-1-3-7-18)10-11-21(22)23(19-8-4-5-9-19)25-14-12-24-13-15-25;;/h1-3,6-7,10-11,16,19,23-24,26H,4-5,8-9,12-15,17H2;2*1H/t23-;;/m0../s1.
What are the key properties of 2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-phenylmethoxyphenol;dihydrochloride?
2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-phenylmethoxyphenol;dihydrochloride has a molecular weight of 439.43 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-phenylmethoxyphenol;dihydrochloride is sourced from PubChem (CID 171283049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).