3-[(2Z)-2-amino-2-[1-[(Z)-1-aminobut-1-enyl]-3-(4-chlorophenyl)iminopiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

C28H33ClF3N7O2 — CID 178148540

About 3-[(2Z)-2-amino-2-[1-[(Z)-1-aminobut-1-enyl]-3-(4-chlorophenyl)iminopiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

3-[(2Z)-2-amino-2-[1-[(Z)-1-aminobut-1-enyl]-3-(4-chlorophenyl)iminopiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (PubChem CID 178148540) has the molecular formula C28H33ClF3N7O2 and a molecular weight of 592.07 g/mol. Its IUPAC name is 3-[(2Z)-2-amino-2-[1-[(Z)-1-aminobut-1-enyl]-3-(4-chlorophenyl)iminopiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

• Compound Name: 3-[(2Z)-2-amino-2-[1-[(Z)-1-aminobut-1-enyl]-3-(4-chlorophenyl)iminopiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
• PubChem CID: 178148540
• Molecular Formula: C28H33ClF3N7O2
• Molecular Weight: 592.07 g/mol
• Exact Mass: 591.23
• IUPAC Name: 3-[(2Z)-2-amino-2-[1-[(Z)-1-aminobut-1-enyl]-3-(4-chlorophenyl)iminopiperidin-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\CCN(/C(N)=C\CC)C\C1=N/c1ccc(Cl)cc1
• InChI: InChI=1S/C28H33ClF3N7O2/c1-2-3-25(34)38-14-12-22(24(17-38)37-20-8-6-19(29)7-9-20)23(33)16-36-27(41)39(15-13-28(30,31)32)26(35)18-4-10-21(40)11-5-18/h3-11,35,40H,2,12-17,33-34H2,1H3,(H,36,41)/b23-22-,25-3-,35-26+,37-24+
• InChIKey: YONZSYMSTOKEKV-CCYMACFMSA-N
• XLogP: 5.24
• TPSA: 144.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.07
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[1-[(Z)-1-aminobut-1-enyl]-3-(4-chlorophenyl)iminopiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The IUPAC name of 3-[(2Z)-2-amino-2-[1-[(Z)-1-aminobut-1-enyl]-3-(4-chlorophenyl)iminopiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (CID 178148540) is 3-[(2Z)-2-amino-2-[1-[(Z)-1-aminobut-1-enyl]-3-(4-chlorophenyl)iminopiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

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

The canonical SMILES for 3-[(2Z)-2-amino-2-[1-[(Z)-1-aminobut-1-enyl]-3-(4-chlorophenyl)iminopiperidin-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\CCN(/C(N)=C\CC)C\C1=N/c1ccc(Cl)cc1.

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

The InChIKey is YONZSYMSTOKEKV-CCYMACFMSA-N. The full InChI is InChI=1S/C28H33ClF3N7O2/c1-2-3-25(34)38-14-12-22(24(17-38)37-20-8-6-19(29)7-9-20)23(33)16-36-27(41)39(15-13-28(30,31)32)26(35)18-4-10-21(40)11-5-18/h3-11,35,40H,2,12-17,33-34H2,1H3,(H,36,41)/b23-22-,25-3-,35-26+,37-24+.

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

3-[(2Z)-2-amino-2-[1-[(Z)-1-aminobut-1-enyl]-3-(4-chlorophenyl)iminopiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 592.07 g/mol, XLogP of 5.24, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-amino-2-[1-[(Z)-1-aminobut-1-enyl]-3-(4-chlorophenyl)iminopiperidin-4-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 178148540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).