3-[(2Z)-2-amino-2-[4-methyl-2-(3-methylphenyl)iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

C27H32F3N5O2 — CID 178148616

About 3-[(2Z)-2-amino-2-[4-methyl-2-(3-methylphenyl)iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

3-[(2Z)-2-amino-2-[4-methyl-2-(3-methylphenyl)iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (PubChem CID 178148616) has the molecular formula C27H32F3N5O2 and a molecular weight of 515.58 g/mol. Its IUPAC name is 3-[(2Z)-2-amino-2-[4-methyl-2-(3-methylphenyl)iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

• Compound Name: 3-[(2Z)-2-amino-2-[4-methyl-2-(3-methylphenyl)iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
• PubChem CID: 178148616
• Molecular Formula: C27H32F3N5O2
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.25
• IUPAC Name: 3-[(2Z)-2-amino-2-[4-methyl-2-(3-methylphenyl)iminocyclohexylidene]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\CCC(C)C\C1=N/c1cccc(C)c1
• InChI: InChI=1S/C27H32F3N5O2/c1-17-4-3-5-20(14-17)34-24-15-18(2)6-11-22(24)23(31)16-33-26(37)35(13-12-27(28,29)30)25(32)19-7-9-21(36)10-8-19/h3-5,7-10,14,18,32,36H,6,11-13,15-16,31H2,1-2H3,(H,33,37)/b23-22-,32-25+,34-24+
• InChIKey: ZFFAAHRHDRXLSJ-QFOLFQCDSA-N
• XLogP: 5.80
• TPSA: 114.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-[4-methyl-2-(3-methylphenyl)iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The IUPAC name of 3-[(2Z)-2-amino-2-[4-methyl-2-(3-methylphenyl)iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (CID 178148616) is 3-[(2Z)-2-amino-2-[4-methyl-2-(3-methylphenyl)iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

What is the SMILES notation for 3-[(2Z)-2-amino-2-[4-methyl-2-(3-methylphenyl)iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The canonical SMILES for 3-[(2Z)-2-amino-2-[4-methyl-2-(3-methylphenyl)iminocyclohexylidene]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\CCC(C)C\C1=N/c1cccc(C)c1.

What is the InChIKey of 3-[(2Z)-2-amino-2-[4-methyl-2-(3-methylphenyl)iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The InChIKey is ZFFAAHRHDRXLSJ-QFOLFQCDSA-N. The full InChI is InChI=1S/C27H32F3N5O2/c1-17-4-3-5-20(14-17)34-24-15-18(2)6-11-22(24)23(31)16-33-26(37)35(13-12-27(28,29)30)25(32)19-7-9-21(36)10-8-19/h3-5,7-10,14,18,32,36H,6,11-13,15-16,31H2,1-2H3,(H,33,37)/b23-22-,32-25+,34-24+.

What are the key properties of 3-[(2Z)-2-amino-2-[4-methyl-2-(3-methylphenyl)iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

3-[(2Z)-2-amino-2-[4-methyl-2-(3-methylphenyl)iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 515.58 g/mol, XLogP of 5.80, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-amino-2-[4-methyl-2-(3-methylphenyl)iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 178148616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).