N-(2-aminophenyl)-4-[[(3-thiophen-2-ylphenyl)methylamino]methyl]benzamide

C25H23N3OS — CID 46906748

IUPACN-(2-aminophenyl)-4-[[(3-thiophen-2-ylphenyl)methylamino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNCc2cccc(-c3cccs3)c2)cc1
InChIInChI=1S/C25H23N3OS/c26-22-7-1-2-8-23(22)28-25(29)20-12-10-18(11-13-20)16-27-17-19-5-3-6-21(15-19)24-9-4-14-30-24/h1-15,27H,16-17,26H2,(H,28,29)
InChIKeyQXKIMGGQVKSGKD-UHFFFAOYSA-N
MW413.55 g/mol
LogP5.54
Rot. Bonds7

About N-(2-aminophenyl)-4-[[(3-thiophen-2-ylphenyl)methylamino]methyl]benzamide

N-(2-aminophenyl)-4-[[(3-thiophen-2-ylphenyl)methylamino]methyl]benzamide (PubChem CID 46906748) has the molecular formula C25H23N3OS and a molecular weight of 413.55 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[(3-thiophen-2-ylphenyl)methylamino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[(3-thiophen-2-ylphenyl)methylamino]methyl]benzamide
PubChem CID46906748
Molecular FormulaC25H23N3OS
Molecular Weight413.55 g/mol
Exact Mass413.16
IUPAC NameN-(2-aminophenyl)-4-[[(3-thiophen-2-ylphenyl)methylamino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNCc2cccc(-c3cccs3)c2)cc1
InChIInChI=1S/C25H23N3OS/c26-22-7-1-2-8-23(22)28-25(29)20-12-10-18(11-13-20)16-27-17-19-5-3-6-21(15-19)24-9-4-14-30-24/h1-15,27H,16-17,26H2,(H,28,29)
InChIKeyQXKIMGGQVKSGKD-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-[[(3-thiophen-2-ylphenyl)methylamino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[(3-thiophen-2-ylphenyl)methylamino]methyl]benzamide (CID 46906748) is N-(2-aminophenyl)-4-[[(3-thiophen-2-ylphenyl)methylamino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[(3-thiophen-2-ylphenyl)methylamino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[(3-thiophen-2-ylphenyl)methylamino]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CNCc2cccc(-c3cccs3)c2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[(3-thiophen-2-ylphenyl)methylamino]methyl]benzamide?
The InChIKey is QXKIMGGQVKSGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3OS/c26-22-7-1-2-8-23(22)28-25(29)20-12-10-18(11-13-20)16-27-17-19-5-3-6-21(15-19)24-9-4-14-30-24/h1-15,27H,16-17,26H2,(H,28,29).
What are the key properties of N-(2-aminophenyl)-4-[[(3-thiophen-2-ylphenyl)methylamino]methyl]benzamide?
N-(2-aminophenyl)-4-[[(3-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-[[(3-thiophen-2-ylphenyl)methylamino]methyl]benzamide is sourced from PubChem (CID 46906748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).