2-[[3-(4-hydroxyphenyl)propylamino]methyl]-N-(4-phenylbutyl)benzamide

C27H32N2O2 — CID 23544168

IUPAC2-[[3-(4-hydroxyphenyl)propylamino]methyl]-N-(4-phenylbutyl)benzamide
SMILESO=C(NCCCCc1ccccc1)c1ccccc1CNCCCc1ccc(O)cc1
InChIInChI=1S/C27H32N2O2/c30-25-17-15-23(16-18-25)12-8-19-28-21-24-13-4-5-14-26(24)27(31)29-20-7-6-11-22-9-2-1-3-10-22/h1-5,9-10,13-18,28,30H,6-8,11-12,19-21H2,(H,29,31)
InChIKeyRKSIDDXPVSIRCB-UHFFFAOYSA-N
MW416.56 g/mol
LogP4.87
Rot. Bonds12

About 2-[[3-(4-hydroxyphenyl)propylamino]methyl]-N-(4-phenylbutyl)benzamide

2-[[3-(4-hydroxyphenyl)propylamino]methyl]-N-(4-phenylbutyl)benzamide (PubChem CID 23544168) has the molecular formula C27H32N2O2 and a molecular weight of 416.56 g/mol. Its IUPAC name is 2-[[3-(4-hydroxyphenyl)propylamino]methyl]-N-(4-phenylbutyl)benzamide.

Molecular Properties

Compound Name2-[[3-(4-hydroxyphenyl)propylamino]methyl]-N-(4-phenylbutyl)benzamide
PubChem CID23544168
Molecular FormulaC27H32N2O2
Molecular Weight416.56 g/mol
Exact Mass416.25
IUPAC Name2-[[3-(4-hydroxyphenyl)propylamino]methyl]-N-(4-phenylbutyl)benzamide
SMILESO=C(NCCCCc1ccccc1)c1ccccc1CNCCCc1ccc(O)cc1
InChIInChI=1S/C27H32N2O2/c30-25-17-15-23(16-18-25)12-8-19-28-21-24-13-4-5-14-26(24)27(31)29-20-7-6-11-22-9-2-1-3-10-22/h1-5,9-10,13-18,28,30H,6-8,11-12,19-21H2,(H,29,31)
InChIKeyRKSIDDXPVSIRCB-UHFFFAOYSA-N
XLogP4.87
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-[[3-(4-hydroxyphenyl)propylamino]methyl]-N-(4-phenylbutyl)benzamide?
The IUPAC name of 2-[[3-(4-hydroxyphenyl)propylamino]methyl]-N-(4-phenylbutyl)benzamide (CID 23544168) is 2-[[3-(4-hydroxyphenyl)propylamino]methyl]-N-(4-phenylbutyl)benzamide.
What is the SMILES notation for 2-[[3-(4-hydroxyphenyl)propylamino]methyl]-N-(4-phenylbutyl)benzamide?
The canonical SMILES for 2-[[3-(4-hydroxyphenyl)propylamino]methyl]-N-(4-phenylbutyl)benzamide is O=C(NCCCCc1ccccc1)c1ccccc1CNCCCc1ccc(O)cc1.
What is the InChIKey of 2-[[3-(4-hydroxyphenyl)propylamino]methyl]-N-(4-phenylbutyl)benzamide?
The InChIKey is RKSIDDXPVSIRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2/c30-25-17-15-23(16-18-25)12-8-19-28-21-24-13-4-5-14-26(24)27(31)29-20-7-6-11-22-9-2-1-3-10-22/h1-5,9-10,13-18,28,30H,6-8,11-12,19-21H2,(H,29,31).
What are the key properties of 2-[[3-(4-hydroxyphenyl)propylamino]methyl]-N-(4-phenylbutyl)benzamide?
2-[[3-(4-hydroxyphenyl)propylamino]methyl]-N-(4-phenylbutyl)benzamide has a molecular weight of 416.56 g/mol, XLogP of 4.87, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-hydroxyphenyl)propylamino]methyl]-N-(4-phenylbutyl)benzamide is sourced from PubChem (CID 23544168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).