2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-(4-methoxyphenyl)butyl]benzamide

C27H32N2O3 — CID 23544124

IUPAC2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-(4-methoxyphenyl)butyl]benzamide
SMILESCOc1ccc(CCCCNC(=O)c2ccccc2CNCCc2ccc(O)cc2)cc1
InChIInChI=1S/C27H32N2O3/c1-32-25-15-11-21(12-16-25)6-4-5-18-29-27(31)26-8-3-2-7-23(26)20-28-19-17-22-9-13-24(30)14-10-22/h2-3,7-16,28,30H,4-6,17-20H2,1H3,(H,29,31)
InChIKeyGEJLRASOQVACGU-UHFFFAOYSA-N
MW432.56 g/mol
LogP4.49
Rot. Bonds12

About 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-(4-methoxyphenyl)butyl]benzamide

2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-(4-methoxyphenyl)butyl]benzamide (PubChem CID 23544124) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-(4-methoxyphenyl)butyl]benzamide.

Molecular Properties

Compound Name2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-(4-methoxyphenyl)butyl]benzamide
PubChem CID23544124
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-(4-methoxyphenyl)butyl]benzamide
SMILESCOc1ccc(CCCCNC(=O)c2ccccc2CNCCc2ccc(O)cc2)cc1
InChIInChI=1S/C27H32N2O3/c1-32-25-15-11-21(12-16-25)6-4-5-18-29-27(31)26-8-3-2-7-23(26)20-28-19-17-22-9-13-24(30)14-10-22/h2-3,7-16,28,30H,4-6,17-20H2,1H3,(H,29,31)
InChIKeyGEJLRASOQVACGU-UHFFFAOYSA-N
XLogP4.49
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-(4-methoxyphenyl)butyl]benzamide?
The IUPAC name of 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-(4-methoxyphenyl)butyl]benzamide (CID 23544124) is 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-(4-methoxyphenyl)butyl]benzamide.
What is the SMILES notation for 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-(4-methoxyphenyl)butyl]benzamide?
The canonical SMILES for 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-(4-methoxyphenyl)butyl]benzamide is COc1ccc(CCCCNC(=O)c2ccccc2CNCCc2ccc(O)cc2)cc1.
What is the InChIKey of 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-(4-methoxyphenyl)butyl]benzamide?
The InChIKey is GEJLRASOQVACGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-32-25-15-11-21(12-16-25)6-4-5-18-29-27(31)26-8-3-2-7-23(26)20-28-19-17-22-9-13-24(30)14-10-22/h2-3,7-16,28,30H,4-6,17-20H2,1H3,(H,29,31).
What are the key properties of 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-(4-methoxyphenyl)butyl]benzamide?
2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-(4-methoxyphenyl)butyl]benzamide has a molecular weight of 432.56 g/mol, XLogP of 4.49, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-(4-methoxyphenyl)butyl]benzamide is sourced from PubChem (CID 23544124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).