N-(2-aminophenyl)-4-[[1-(3H-inden-5-ylmethyl)azetidin-3-ylidene]methyl]benzamide

C₂₇H₂₅N₃O — CID 161388785

About N-(2-aminophenyl)-4-[[1-(3H-inden-5-ylmethyl)azetidin-3-ylidene]methyl]benzamide

N-(2-aminophenyl)-4-[[1-(3H-inden-5-ylmethyl)azetidin-3-ylidene]methyl]benzamide (PubChem CID 161388785) has the molecular formula C₂₇H₂₅N₃O and a molecular weight of 407.52 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[1-(3H-inden-5-ylmethyl)azetidin-3-ylidene]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[1-(3H-inden-5-ylmethyl)azetidin-3-ylidene]methyl]benzamide
• PubChem CID: 161388785
• Molecular Formula: C₂₇H₂₅N₃O
• Molecular Weight: 407.52 g/mol
• Exact Mass: 407.20
• IUPAC Name: N-(2-aminophenyl)-4-[[1-(3H-inden-5-ylmethyl)azetidin-3-ylidene]methyl]benzamide
• SMILES: Nc1ccccc1NC(=O)c1ccc(C=C2CN(Cc3ccc4c(c3)CC=C4)C2)cc1
• InChI: InChI=1S/C27H25N3O/c28-25-6-1-2-7-26(25)29-27(31)23-12-8-19(9-13-23)14-21-17-30(18-21)16-20-10-11-22-4-3-5-24(22)15-20/h1-4,6-15H,5,16-18,28H2,(H,29,31)
• InChIKey: VSRWMBMNLIULQR-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 58.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.52
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[1-(3H-inden-5-ylmethyl)azetidin-3-ylidene]methyl]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[[1-(3H-inden-5-ylmethyl)azetidin-3-ylidene]methyl]benzamide (CID 161388785) is N-(2-aminophenyl)-4-[[1-(3H-inden-5-ylmethyl)azetidin-3-ylidene]methyl]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[[1-(3H-inden-5-ylmethyl)azetidin-3-ylidene]methyl]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[[1-(3H-inden-5-ylmethyl)azetidin-3-ylidene]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(C=C2CN(Cc3ccc4c(c3)CC=C4)C2)cc1.

What is the InChIKey of N-(2-aminophenyl)-4-[[1-(3H-inden-5-ylmethyl)azetidin-3-ylidene]methyl]benzamide?

The InChIKey is VSRWMBMNLIULQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O/c28-25-6-1-2-7-26(25)29-27(31)23-12-8-19(9-13-23)14-21-17-30(18-21)16-20-10-11-22-4-3-5-24(22)15-20/h1-4,6-15H,5,16-18,28H2,(H,29,31).

What are the key properties of N-(2-aminophenyl)-4-[[1-(3H-inden-5-ylmethyl)azetidin-3-ylidene]methyl]benzamide?

N-(2-aminophenyl)-4-[[1-(3H-inden-5-ylmethyl)azetidin-3-ylidene]methyl]benzamide has a molecular weight of 407.52 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[1-(3H-inden-5-ylmethyl)azetidin-3-ylidene]methyl]benzamide is sourced from PubChem (CID 161388785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161388785 — identifiers, structure, computed properties (public domain)

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