5-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-2-phenylmethoxyaniline

C26H31N3O — CID 11661320

IUPAC5-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-2-phenylmethoxyaniline
SMILESCN1CCN(c2ccc(OCc3ccccc3)c(NCCc3ccccc3)c2)CC1
InChIInChI=1S/C26H31N3O/c1-28-16-18-29(19-17-28)24-12-13-26(30-21-23-10-6-3-7-11-23)25(20-24)27-15-14-22-8-4-2-5-9-22/h2-13,20,27H,14-19,21H2,1H3
InChIKeyQFZMKTVOJUEHMG-UHFFFAOYSA-N
MW401.55 g/mol
LogP4.67
Rot. Bonds8

About 5-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-2-phenylmethoxyaniline

5-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-2-phenylmethoxyaniline (PubChem CID 11661320) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is 5-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-2-phenylmethoxyaniline.

Molecular Properties

Compound Name5-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-2-phenylmethoxyaniline
PubChem CID11661320
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC Name5-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-2-phenylmethoxyaniline
SMILESCN1CCN(c2ccc(OCc3ccccc3)c(NCCc3ccccc3)c2)CC1
InChIInChI=1S/C26H31N3O/c1-28-16-18-29(19-17-28)24-12-13-26(30-21-23-10-6-3-7-11-23)25(20-24)27-15-14-22-8-4-2-5-9-22/h2-13,20,27H,14-19,21H2,1H3
InChIKeyQFZMKTVOJUEHMG-UHFFFAOYSA-N
XLogP4.67
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-2-phenylmethoxyaniline?
The IUPAC name of 5-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-2-phenylmethoxyaniline (CID 11661320) is 5-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-2-phenylmethoxyaniline.
What is the SMILES notation for 5-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-2-phenylmethoxyaniline?
The canonical SMILES for 5-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-2-phenylmethoxyaniline is CN1CCN(c2ccc(OCc3ccccc3)c(NCCc3ccccc3)c2)CC1.
What is the InChIKey of 5-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-2-phenylmethoxyaniline?
The InChIKey is QFZMKTVOJUEHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O/c1-28-16-18-29(19-17-28)24-12-13-26(30-21-23-10-6-3-7-11-23)25(20-24)27-15-14-22-8-4-2-5-9-22/h2-13,20,27H,14-19,21H2,1H3.
What are the key properties of 5-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-2-phenylmethoxyaniline?
5-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-2-phenylmethoxyaniline has a molecular weight of 401.55 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-2-phenylmethoxyaniline is sourced from PubChem (CID 11661320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).