tert-butyl 4-[(1E,3Z)-4-amino-3-(N-amino-2,6-dichloroanilino)-4-cyclopropylbuta-1,3-dienyl]piperidine-1-carboxylate

C23H32Cl2N4O2 — CID 142582287

About tert-butyl 4-[(1E,3Z)-4-amino-3-(N-amino-2,6-dichloroanilino)-4-cyclopropylbuta-1,3-dienyl]piperidine-1-carboxylate

tert-butyl 4-[(1E,3Z)-4-amino-3-(N-amino-2,6-dichloroanilino)-4-cyclopropylbuta-1,3-dienyl]piperidine-1-carboxylate (PubChem CID 142582287) has the molecular formula C23H32Cl2N4O2 and a molecular weight of 467.44 g/mol. Its IUPAC name is tert-butyl 4-[(1E,3Z)-4-amino-3-(N-amino-2,6-dichloroanilino)-4-cyclopropylbuta-1,3-dienyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(1E,3Z)-4-amino-3-(N-amino-2,6-dichloroanilino)-4-cyclopropylbuta-1,3-dienyl]piperidine-1-carboxylate
• PubChem CID: 142582287
• Molecular Formula: C23H32Cl2N4O2
• Molecular Weight: 467.44 g/mol
• Exact Mass: 466.19
• IUPAC Name: tert-butyl 4-[(1E,3Z)-4-amino-3-(N-amino-2,6-dichloroanilino)-4-cyclopropylbuta-1,3-dienyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(/C=C/C(=C(/N)C2CC2)N(N)c2c(Cl)cccc2Cl)CC1
• InChI: InChI=1S/C23H32Cl2N4O2/c1-23(2,3)31-22(30)28-13-11-15(12-14-28)7-10-19(20(26)16-8-9-16)29(27)21-17(24)5-4-6-18(21)25/h4-7,10,15-16H,8-9,11-14,26-27H2,1-3H3/b10-7+,20-19-
• InChIKey: SYIDIZJKKRKICF-NBDCDUIASA-N
• XLogP: 5.46
• TPSA: 84.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.44
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1E,3Z)-4-amino-3-(N-amino-2,6-dichloroanilino)-4-cyclopropylbuta-1,3-dienyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(1E,3Z)-4-amino-3-(N-amino-2,6-dichloroanilino)-4-cyclopropylbuta-1,3-dienyl]piperidine-1-carboxylate (CID 142582287) is tert-butyl 4-[(1E,3Z)-4-amino-3-(N-amino-2,6-dichloroanilino)-4-cyclopropylbuta-1,3-dienyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(1E,3Z)-4-amino-3-(N-amino-2,6-dichloroanilino)-4-cyclopropylbuta-1,3-dienyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(1E,3Z)-4-amino-3-(N-amino-2,6-dichloroanilino)-4-cyclopropylbuta-1,3-dienyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(/C=C/C(=C(/N)C2CC2)N(N)c2c(Cl)cccc2Cl)CC1.

What is the InChIKey of tert-butyl 4-[(1E,3Z)-4-amino-3-(N-amino-2,6-dichloroanilino)-4-cyclopropylbuta-1,3-dienyl]piperidine-1-carboxylate?

The InChIKey is SYIDIZJKKRKICF-NBDCDUIASA-N. The full InChI is InChI=1S/C23H32Cl2N4O2/c1-23(2,3)31-22(30)28-13-11-15(12-14-28)7-10-19(20(26)16-8-9-16)29(27)21-17(24)5-4-6-18(21)25/h4-7,10,15-16H,8-9,11-14,26-27H2,1-3H3/b10-7+,20-19-.

What are the key properties of tert-butyl 4-[(1E,3Z)-4-amino-3-(N-amino-2,6-dichloroanilino)-4-cyclopropylbuta-1,3-dienyl]piperidine-1-carboxylate?

tert-butyl 4-[(1E,3Z)-4-amino-3-(N-amino-2,6-dichloroanilino)-4-cyclopropylbuta-1,3-dienyl]piperidine-1-carboxylate has a molecular weight of 467.44 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(1E,3Z)-4-amino-3-(N-amino-2,6-dichloroanilino)-4-cyclopropylbuta-1,3-dienyl]piperidine-1-carboxylate is sourced from PubChem (CID 142582287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).