3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

C25H28ClF3N6O2 — CID 178148461

About 3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (PubChem CID 178148461) has the molecular formula C25H28ClF3N6O2 and a molecular weight of 536.99 g/mol. Its IUPAC name is 3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

• Compound Name: 3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
• PubChem CID: 178148461
• Molecular Formula: C25H28ClF3N6O2
• Molecular Weight: 536.99 g/mol
• Exact Mass: 536.19
• IUPAC Name: 3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
• SMILES: [H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCNC\C1=N/Cc1ccccc1Cl
• InChI: InChI=1S/C25H28ClF3N6O2/c26-20-4-2-1-3-17(20)13-33-22-15-32-11-9-19(22)21(30)14-34-24(37)35(12-10-25(27,28)29)23(31)16-5-7-18(36)8-6-16/h1-8,31-32,36H,9-15,30H2,(H,34,37)/b21-19-,31-23+,33-22+
• InChIKey: AYPGVYZHVQJLEN-PERUHNQKSA-N
• XLogP: 4.18
• TPSA: 126.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.99
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The IUPAC name of 3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (CID 178148461) is 3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

What is the SMILES notation for 3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The canonical SMILES for 3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is [H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCNC\C1=N/Cc1ccccc1Cl.

What is the InChIKey of 3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The InChIKey is AYPGVYZHVQJLEN-PERUHNQKSA-N. The full InChI is InChI=1S/C25H28ClF3N6O2/c26-20-4-2-1-3-17(20)13-33-22-15-32-11-9-19(22)21(30)14-34-24(37)35(12-10-25(27,28)29)23(31)16-5-7-18(36)8-6-16/h1-8,31-32,36H,9-15,30H2,(H,34,37)/b21-19-,31-23+,33-22+.

What are the key properties of 3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 536.99 g/mol, XLogP of 4.18, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-amino-2-[3-[(2-chlorophenyl)methylimino]piperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 178148461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).