4-[[(2S)-1-[2-[(4-methoxyphenyl)methylamino]ethyl]-4-phenylpiperazin-2-yl]methyl]phenol

C27H33N3O2 — CID 45488428

IUPAC4-[[(2S)-1-[2-[(4-methoxyphenyl)methylamino]ethyl]-4-phenylpiperazin-2-yl]methyl]phenol
SMILESCOc1ccc(CNCCN2CCN(c3ccccc3)C[C@@H]2Cc2ccc(O)cc2)cc1
InChIInChI=1S/C27H33N3O2/c1-32-27-13-9-23(10-14-27)20-28-15-16-29-17-18-30(24-5-3-2-4-6-24)21-25(29)19-22-7-11-26(31)12-8-22/h2-14,25,28,31H,15-21H2,1H3/t25-/m0/s1
InChIKeyZZHPPUPGFPIEOY-VWLOTQADSA-N
MW431.58 g/mol
LogP3.92
Rot. Bonds9

About 4-[[(2S)-1-[2-[(4-methoxyphenyl)methylamino]ethyl]-4-phenylpiperazin-2-yl]methyl]phenol

4-[[(2S)-1-[2-[(4-methoxyphenyl)methylamino]ethyl]-4-phenylpiperazin-2-yl]methyl]phenol (PubChem CID 45488428) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 4-[[(2S)-1-[2-[(4-methoxyphenyl)methylamino]ethyl]-4-phenylpiperazin-2-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[(2S)-1-[2-[(4-methoxyphenyl)methylamino]ethyl]-4-phenylpiperazin-2-yl]methyl]phenol
PubChem CID45488428
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name4-[[(2S)-1-[2-[(4-methoxyphenyl)methylamino]ethyl]-4-phenylpiperazin-2-yl]methyl]phenol
SMILESCOc1ccc(CNCCN2CCN(c3ccccc3)C[C@@H]2Cc2ccc(O)cc2)cc1
InChIInChI=1S/C27H33N3O2/c1-32-27-13-9-23(10-14-27)20-28-15-16-29-17-18-30(24-5-3-2-4-6-24)21-25(29)19-22-7-11-26(31)12-8-22/h2-14,25,28,31H,15-21H2,1H3/t25-/m0/s1
InChIKeyZZHPPUPGFPIEOY-VWLOTQADSA-N
XLogP3.92
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[2-[(4-methoxyphenyl)methylamino]ethyl]-4-phenylpiperazin-2-yl]methyl]phenol?
The IUPAC name of 4-[[(2S)-1-[2-[(4-methoxyphenyl)methylamino]ethyl]-4-phenylpiperazin-2-yl]methyl]phenol (CID 45488428) is 4-[[(2S)-1-[2-[(4-methoxyphenyl)methylamino]ethyl]-4-phenylpiperazin-2-yl]methyl]phenol.
What is the SMILES notation for 4-[[(2S)-1-[2-[(4-methoxyphenyl)methylamino]ethyl]-4-phenylpiperazin-2-yl]methyl]phenol?
The canonical SMILES for 4-[[(2S)-1-[2-[(4-methoxyphenyl)methylamino]ethyl]-4-phenylpiperazin-2-yl]methyl]phenol is COc1ccc(CNCCN2CCN(c3ccccc3)C[C@@H]2Cc2ccc(O)cc2)cc1.
What is the InChIKey of 4-[[(2S)-1-[2-[(4-methoxyphenyl)methylamino]ethyl]-4-phenylpiperazin-2-yl]methyl]phenol?
The InChIKey is ZZHPPUPGFPIEOY-VWLOTQADSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-32-27-13-9-23(10-14-27)20-28-15-16-29-17-18-30(24-5-3-2-4-6-24)21-25(29)19-22-7-11-26(31)12-8-22/h2-14,25,28,31H,15-21H2,1H3/t25-/m0/s1.
What are the key properties of 4-[[(2S)-1-[2-[(4-methoxyphenyl)methylamino]ethyl]-4-phenylpiperazin-2-yl]methyl]phenol?
4-[[(2S)-1-[2-[(4-methoxyphenyl)methylamino]ethyl]-4-phenylpiperazin-2-yl]methyl]phenol has a molecular weight of 431.58 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-[2-[(4-methoxyphenyl)methylamino]ethyl]-4-phenylpiperazin-2-yl]methyl]phenol is sourced from PubChem (CID 45488428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).