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

C27H33N3O — CID 10319686

IUPAC2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-4-methylphenol
SMILESCc1ccc(O)c(NCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C27H33N3O/c1-22-13-14-26(31)25(21-22)28-15-8-16-29-17-19-30(20-18-29)27(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-7,9-14,21,27-28,31H,8,15-20H2,1H3
InChIKeyOFHAELHBVYMTKS-UHFFFAOYSA-N
MW415.58 g/mol
LogP4.91
Rot. Bonds8

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

2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-4-methylphenol (PubChem CID 10319686) has the molecular formula C27H33N3O and a molecular weight of 415.58 g/mol. Its IUPAC name is 2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-4-methylphenol.

Molecular Properties

Compound Name2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-4-methylphenol
PubChem CID10319686
Molecular FormulaC27H33N3O
Molecular Weight415.58 g/mol
Exact Mass415.26
IUPAC Name2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-4-methylphenol
SMILESCc1ccc(O)c(NCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C27H33N3O/c1-22-13-14-26(31)25(21-22)28-15-8-16-29-17-19-30(20-18-29)27(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-7,9-14,21,27-28,31H,8,15-20H2,1H3
InChIKeyOFHAELHBVYMTKS-UHFFFAOYSA-N
XLogP4.91
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-4-methylphenol?
The IUPAC name of 2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-4-methylphenol (CID 10319686) is 2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-4-methylphenol.
What is the SMILES notation for 2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-4-methylphenol?
The canonical SMILES for 2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-4-methylphenol is Cc1ccc(O)c(NCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of 2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-4-methylphenol?
The InChIKey is OFHAELHBVYMTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O/c1-22-13-14-26(31)25(21-22)28-15-8-16-29-17-19-30(20-18-29)27(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-7,9-14,21,27-28,31H,8,15-20H2,1H3.
What are the key properties of 2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-4-methylphenol?
2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-4-methylphenol has a molecular weight of 415.58 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-4-methylphenol is sourced from PubChem (CID 10319686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).