N-(2-aminophenyl)-4-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide

C32H37N5O4 — CID 67422721

About N-(2-aminophenyl)-4-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide

N-(2-aminophenyl)-4-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide (PubChem CID 67422721) has the molecular formula C32H37N5O4 and a molecular weight of 555.68 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide
• PubChem CID: 67422721
• Molecular Formula: C32H37N5O4
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.28
• IUPAC Name: N-(2-aminophenyl)-4-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide
• SMILES: CCN1CCCC1CN(Cc1ccc(C(=O)Nc2ccccc2N)cc1)C(=O)NC1=COC=C(C2=CC=CCC2)O1
• InChI: InChI=1S/C32H37N5O4/c1-2-36-18-8-11-26(36)20-37(32(39)35-30-22-40-21-29(41-30)24-9-4-3-5-10-24)19-23-14-16-25(17-15-23)31(38)34-28-13-7-6-12-27(28)33/h3-4,6-7,9,12-17,21-22,26H,2,5,8,10-11,18-20,33H2,1H3,(H,34,38)(H,35,39)
• InChIKey: WXSYMBIHSQKXDN-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 109.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide (CID 67422721) is N-(2-aminophenyl)-4-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide is CCN1CCCC1CN(Cc1ccc(C(=O)Nc2ccccc2N)cc1)C(=O)NC1=COC=C(C2=CC=CCC2)O1.

What is the InChIKey of N-(2-aminophenyl)-4-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide?

The InChIKey is WXSYMBIHSQKXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O4/c1-2-36-18-8-11-26(36)20-37(32(39)35-30-22-40-21-29(41-30)24-9-4-3-5-10-24)19-23-14-16-25(17-15-23)31(38)34-28-13-7-6-12-27(28)33/h3-4,6-7,9,12-17,21-22,26H,2,5,8,10-11,18-20,33H2,1H3,(H,34,38)(H,35,39).

What are the key properties of N-(2-aminophenyl)-4-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide?

N-(2-aminophenyl)-4-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide has a molecular weight of 555.68 g/mol, XLogP of 5.48, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzamide is sourced from PubChem (CID 67422721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).