2-[(4-benzhydrylpiperazin-1-yl)methyl]-6-methoxyphenol

C25H28N2O2 — CID 4010328

IUPAC2-[(4-benzhydrylpiperazin-1-yl)methyl]-6-methoxyphenol
SMILESCOc1cccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1O
InChIInChI=1S/C25H28N2O2/c1-29-23-14-8-13-22(25(23)28)19-26-15-17-27(18-16-26)24(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-14,24,28H,15-19H2,1H3
InChIKeyUDTBCHLPTINKIU-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.31
Rot. Bonds6

About 2-[(4-benzhydrylpiperazin-1-yl)methyl]-6-methoxyphenol

2-[(4-benzhydrylpiperazin-1-yl)methyl]-6-methoxyphenol (PubChem CID 4010328) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-[(4-benzhydrylpiperazin-1-yl)methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[(4-benzhydrylpiperazin-1-yl)methyl]-6-methoxyphenol
PubChem CID4010328
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name2-[(4-benzhydrylpiperazin-1-yl)methyl]-6-methoxyphenol
SMILESCOc1cccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1O
InChIInChI=1S/C25H28N2O2/c1-29-23-14-8-13-22(25(23)28)19-26-15-17-27(18-16-26)24(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-14,24,28H,15-19H2,1H3
InChIKeyUDTBCHLPTINKIU-UHFFFAOYSA-N
XLogP4.31
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Lomerizine
CID 3949
Reticuline
CID 439653
Stepholidine
CID 6917970
(-)-Tetrahydrocolumbamine
CID 440229
(S)-Scoulerine
CID 439654
Laudanine
CID 92732
Scoulerine
CID 22955
2-Hydroxy-1-methoxyaporphine
CID 5319512
3,9,10-Trimethoxy-6,8,13,13A-Tetrahydro-5H-Isoquinolino(2,1-B)Isoquinolin-2-Ol
CID 10220
3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino(2,1-b)isoquinoline-2,10-diol
CID 5290
1-((3-Hydroxy-4-methoxyphenyl)methyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 10233
(13Ar)-3,10-Dimethoxy-6,8,13,13A-Tetrahydro-5H-Isoquinolino(2,1-B)Isoquinoline-2,9-Diol
CID 1152279

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzhydrylpiperazin-1-yl)methyl]-6-methoxyphenol?
The IUPAC name of 2-[(4-benzhydrylpiperazin-1-yl)methyl]-6-methoxyphenol (CID 4010328) is 2-[(4-benzhydrylpiperazin-1-yl)methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[(4-benzhydrylpiperazin-1-yl)methyl]-6-methoxyphenol?
The canonical SMILES for 2-[(4-benzhydrylpiperazin-1-yl)methyl]-6-methoxyphenol is COc1cccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1O.
What is the InChIKey of 2-[(4-benzhydrylpiperazin-1-yl)methyl]-6-methoxyphenol?
The InChIKey is UDTBCHLPTINKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-29-23-14-8-13-22(25(23)28)19-26-15-17-27(18-16-26)24(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-14,24,28H,15-19H2,1H3.
What are the key properties of 2-[(4-benzhydrylpiperazin-1-yl)methyl]-6-methoxyphenol?
2-[(4-benzhydrylpiperazin-1-yl)methyl]-6-methoxyphenol has a molecular weight of 388.51 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzhydrylpiperazin-1-yl)methyl]-6-methoxyphenol is sourced from PubChem (CID 4010328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).