ethyl 4-[[2-amino-3-(2-methylbut-1-enyl)benzoyl]amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

C28H35N3O4 — CID 142509515

About ethyl 4-[[2-amino-3-(2-methylbut-1-enyl)benzoyl]amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

ethyl 4-[[2-amino-3-(2-methylbut-1-enyl)benzoyl]amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 142509515) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is ethyl 4-[[2-amino-3-(2-methylbut-1-enyl)benzoyl]amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[2-amino-3-(2-methylbut-1-enyl)benzoyl]amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
• PubChem CID: 142509515
• Molecular Formula: C28H35N3O4
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.26
• IUPAC Name: ethyl 4-[[2-amino-3-(2-methylbut-1-enyl)benzoyl]amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
• SMILES: CCOC(=O)N1CCC2(CC1)CC(NC(=O)c1cccc(C=C(C)CC)c1N)c1ccccc1O2
• InChI: InChI=1S/C28H35N3O4/c1-4-19(3)17-20-9-8-11-22(25(20)29)26(32)30-23-18-28(35-24-12-7-6-10-21(23)24)13-15-31(16-14-28)27(33)34-5-2/h6-12,17,23H,4-5,13-16,18,29H2,1-3H3,(H,30,32)
• InChIKey: VREMDMANQNHDIS-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 93.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-amino-3-(2-methylbut-1-enyl)benzoyl]amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?

The IUPAC name of ethyl 4-[[2-amino-3-(2-methylbut-1-enyl)benzoyl]amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 142509515) is ethyl 4-[[2-amino-3-(2-methylbut-1-enyl)benzoyl]amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for ethyl 4-[[2-amino-3-(2-methylbut-1-enyl)benzoyl]amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?

The canonical SMILES for ethyl 4-[[2-amino-3-(2-methylbut-1-enyl)benzoyl]amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is CCOC(=O)N1CCC2(CC1)CC(NC(=O)c1cccc(C=C(C)CC)c1N)c1ccccc1O2.

What is the InChIKey of ethyl 4-[[2-amino-3-(2-methylbut-1-enyl)benzoyl]amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?

The InChIKey is VREMDMANQNHDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-4-19(3)17-20-9-8-11-22(25(20)29)26(32)30-23-18-28(35-24-12-7-6-10-21(23)24)13-15-31(16-14-28)27(33)34-5-2/h6-12,17,23H,4-5,13-16,18,29H2,1-3H3,(H,30,32).

What are the key properties of ethyl 4-[[2-amino-3-(2-methylbut-1-enyl)benzoyl]amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?

ethyl 4-[[2-amino-3-(2-methylbut-1-enyl)benzoyl]amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 477.61 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-amino-3-(2-methylbut-1-enyl)benzoyl]amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 142509515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).