N-(2-aminophenyl)-4-[[(4-thiophen-2-ylphenyl)methylamino]methyl]benzamide

C25H23N3OS — CID 46906692

IUPACN-(2-aminophenyl)-4-[[(4-thiophen-2-ylphenyl)methylamino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNCc2ccc(-c3cccs3)cc2)cc1
InChIInChI=1S/C25H23N3OS/c26-22-4-1-2-5-23(22)28-25(29)21-13-9-19(10-14-21)17-27-16-18-7-11-20(12-8-18)24-6-3-15-30-24/h1-15,27H,16-17,26H2,(H,28,29)
InChIKeyBJPILQMJYIUOQY-UHFFFAOYSA-N
MW413.55 g/mol
LogP5.54
Rot. Bonds7

About N-(2-aminophenyl)-4-[[(4-thiophen-2-ylphenyl)methylamino]methyl]benzamide

N-(2-aminophenyl)-4-[[(4-thiophen-2-ylphenyl)methylamino]methyl]benzamide (PubChem CID 46906692) has the molecular formula C25H23N3OS and a molecular weight of 413.55 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[(4-thiophen-2-ylphenyl)methylamino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[(4-thiophen-2-ylphenyl)methylamino]methyl]benzamide
PubChem CID46906692
Molecular FormulaC25H23N3OS
Molecular Weight413.55 g/mol
Exact Mass413.16
IUPAC NameN-(2-aminophenyl)-4-[[(4-thiophen-2-ylphenyl)methylamino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNCc2ccc(-c3cccs3)cc2)cc1
InChIInChI=1S/C25H23N3OS/c26-22-4-1-2-5-23(22)28-25(29)21-13-9-19(10-14-21)17-27-16-18-7-11-20(12-8-18)24-6-3-15-30-24/h1-15,27H,16-17,26H2,(H,28,29)
InChIKeyBJPILQMJYIUOQY-UHFFFAOYSA-N
XLogP5.54
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.55
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[(4-thiophen-2-ylphenyl)methylamino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[(4-thiophen-2-ylphenyl)methylamino]methyl]benzamide (CID 46906692) is N-(2-aminophenyl)-4-[[(4-thiophen-2-ylphenyl)methylamino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[(4-thiophen-2-ylphenyl)methylamino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[(4-thiophen-2-ylphenyl)methylamino]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CNCc2ccc(-c3cccs3)cc2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[(4-thiophen-2-ylphenyl)methylamino]methyl]benzamide?
The InChIKey is BJPILQMJYIUOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3OS/c26-22-4-1-2-5-23(22)28-25(29)21-13-9-19(10-14-21)17-27-16-18-7-11-20(12-8-18)24-6-3-15-30-24/h1-15,27H,16-17,26H2,(H,28,29).
What are the key properties of N-(2-aminophenyl)-4-[[(4-thiophen-2-ylphenyl)methylamino]methyl]benzamide?
N-(2-aminophenyl)-4-[[(4-thiophen-2-ylphenyl)methylamino]methyl]benzamide has a molecular weight of 413.55 g/mol, XLogP of 5.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[(4-thiophen-2-ylphenyl)methylamino]methyl]benzamide is sourced from PubChem (CID 46906692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).