4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl)-5-methoxyaniline

C28H30Cl2N4O4 — CID 167290986

About 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl)-5-methoxyaniline

4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl)-5-methoxyaniline (PubChem CID 167290986) has the molecular formula C28H30Cl2N4O4 and a molecular weight of 557.48 g/mol. Its IUPAC name is 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl)-5-methoxyaniline.

Molecular Properties

• Compound Name: 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl)-5-methoxyaniline
• PubChem CID: 167290986
• Molecular Formula: C28H30Cl2N4O4
• Molecular Weight: 557.48 g/mol
• Exact Mass: 556.16
• IUPAC Name: 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl)-5-methoxyaniline
• SMILES: [H]/N=C(\c1ccc2c(c1)COC1(CCN(CC)CC1)O2)c1cc(OCc2c(Cl)cncc2Cl)c(OC)cc1N
• InChI: InChI=1S/C28H30Cl2N4O4/c1-3-34-8-6-28(7-9-34)37-15-18-10-17(4-5-24(18)38-28)27(32)19-11-26(25(35-2)12-23(19)31)36-16-20-21(29)13-33-14-22(20)30/h4-5,10-14,32H,3,6-9,15-16,31H2,1-2H3/b32-27+
• InChIKey: ASFRBXRLYHNVHH-QVAGMWBUSA-N
• XLogP: 5.70
• TPSA: 102.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.48
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl)-5-methoxyaniline?

The IUPAC name of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl)-5-methoxyaniline (CID 167290986) is 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl)-5-methoxyaniline.

What is the SMILES notation for 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl)-5-methoxyaniline?

The canonical SMILES for 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl)-5-methoxyaniline is [H]/N=C(\c1ccc2c(c1)COC1(CCN(CC)CC1)O2)c1cc(OCc2c(Cl)cncc2Cl)c(OC)cc1N.

What is the InChIKey of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl)-5-methoxyaniline?

The InChIKey is ASFRBXRLYHNVHH-QVAGMWBUSA-N. The full InChI is InChI=1S/C28H30Cl2N4O4/c1-3-34-8-6-28(7-9-34)37-15-18-10-17(4-5-24(18)38-28)27(32)19-11-26(25(35-2)12-23(19)31)36-16-20-21(29)13-33-14-22(20)30/h4-5,10-14,32H,3,6-9,15-16,31H2,1-2H3/b32-27+.

What are the key properties of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl)-5-methoxyaniline?

4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl)-5-methoxyaniline has a molecular weight of 557.48 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl)-5-methoxyaniline is sourced from PubChem (CID 167290986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).