2-[3-(4-benzhydrylpiperazin-1-yl)propyl-methylamino]-4-methylphenol

C28H35N3O — CID 10365358

IUPAC2-[3-(4-benzhydrylpiperazin-1-yl)propyl-methylamino]-4-methylphenol
SMILESCc1ccc(O)c(N(C)CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C28H35N3O/c1-23-14-15-27(32)26(22-23)29(2)16-9-17-30-18-20-31(21-19-30)28(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-8,10-15,22,28,32H,9,16-21H2,1-2H3
InChIKeyJPLFNTIXYRCQNH-UHFFFAOYSA-N
MW429.61 g/mol
LogP4.93
Rot. Bonds8

About 2-[3-(4-benzhydrylpiperazin-1-yl)propyl-methylamino]-4-methylphenol

2-[3-(4-benzhydrylpiperazin-1-yl)propyl-methylamino]-4-methylphenol (PubChem CID 10365358) has the molecular formula C28H35N3O and a molecular weight of 429.61 g/mol. Its IUPAC name is 2-[3-(4-benzhydrylpiperazin-1-yl)propyl-methylamino]-4-methylphenol.

Molecular Properties

Compound Name2-[3-(4-benzhydrylpiperazin-1-yl)propyl-methylamino]-4-methylphenol
PubChem CID10365358
Molecular FormulaC28H35N3O
Molecular Weight429.61 g/mol
Exact Mass429.28
IUPAC Name2-[3-(4-benzhydrylpiperazin-1-yl)propyl-methylamino]-4-methylphenol
SMILESCc1ccc(O)c(N(C)CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C28H35N3O/c1-23-14-15-27(32)26(22-23)29(2)16-9-17-30-18-20-31(21-19-30)28(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-8,10-15,22,28,32H,9,16-21H2,1-2H3
InChIKeyJPLFNTIXYRCQNH-UHFFFAOYSA-N
XLogP4.93
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzhydrylpiperazin-1-yl)propyl-methylamino]-4-methylphenol?
The IUPAC name of 2-[3-(4-benzhydrylpiperazin-1-yl)propyl-methylamino]-4-methylphenol (CID 10365358) is 2-[3-(4-benzhydrylpiperazin-1-yl)propyl-methylamino]-4-methylphenol.
What is the SMILES notation for 2-[3-(4-benzhydrylpiperazin-1-yl)propyl-methylamino]-4-methylphenol?
The canonical SMILES for 2-[3-(4-benzhydrylpiperazin-1-yl)propyl-methylamino]-4-methylphenol is Cc1ccc(O)c(N(C)CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of 2-[3-(4-benzhydrylpiperazin-1-yl)propyl-methylamino]-4-methylphenol?
The InChIKey is JPLFNTIXYRCQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O/c1-23-14-15-27(32)26(22-23)29(2)16-9-17-30-18-20-31(21-19-30)28(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-8,10-15,22,28,32H,9,16-21H2,1-2H3.
What are the key properties of 2-[3-(4-benzhydrylpiperazin-1-yl)propyl-methylamino]-4-methylphenol?
2-[3-(4-benzhydrylpiperazin-1-yl)propyl-methylamino]-4-methylphenol has a molecular weight of 429.61 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzhydrylpiperazin-1-yl)propyl-methylamino]-4-methylphenol is sourced from PubChem (CID 10365358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).