3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(hydroxymethyl)cyclohexylidene]ethyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

C28H33ClF3N5O3 — CID 178149053

About 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(hydroxymethyl)cyclohexylidene]ethyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(hydroxymethyl)cyclohexylidene]ethyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (PubChem CID 178149053) has the molecular formula C28H33ClF3N5O3 and a molecular weight of 580.05 g/mol. Its IUPAC name is 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(hydroxymethyl)cyclohexylidene]ethyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

• Compound Name: 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(hydroxymethyl)cyclohexylidene]ethyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
• PubChem CID: 178149053
• Molecular Formula: C28H33ClF3N5O3
• Molecular Weight: 580.05 g/mol
• Exact Mass: 579.22
• IUPAC Name: 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(hydroxymethyl)cyclohexylidene]ethyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
• SMILES: [H]/N=C(\c1ccc(CC)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCC(O)(CO)C\C1=N/c1cccc(Cl)c1
• InChI: InChI=1S/C28H33ClF3N5O3/c1-2-18-6-8-19(9-7-18)25(34)37(13-12-28(30,31)32)26(39)35-16-23(33)22-10-11-27(40,17-38)15-24(22)36-21-5-3-4-20(29)14-21/h3-9,14,34,38,40H,2,10-13,15-17,33H2,1H3,(H,35,39)/b23-22-,34-25+,36-24+
• InChIKey: RZGJVZWIJTYVFD-RVMYRZSMSA-N
• XLogP: 5.08
• TPSA: 135.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.05
LogP ≤ 5	5.08
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-[2-(3-chlorophenyl)imino-4-hydroxy-4-(hydroxymethyl)cyclohexylidene]ethyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The IUPAC name of 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(hydroxymethyl)cyclohexylidene]ethyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (CID 178149053) is 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(hydroxymethyl)cyclohexylidene]ethyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

What is the SMILES notation for 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(hydroxymethyl)cyclohexylidene]ethyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The canonical SMILES for 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(hydroxymethyl)cyclohexylidene]ethyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is [H]/N=C(\c1ccc(CC)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCC(O)(CO)C\C1=N/c1cccc(Cl)c1.

What is the InChIKey of 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(hydroxymethyl)cyclohexylidene]ethyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The InChIKey is RZGJVZWIJTYVFD-RVMYRZSMSA-N. The full InChI is InChI=1S/C28H33ClF3N5O3/c1-2-18-6-8-19(9-7-18)25(34)37(13-12-28(30,31)32)26(39)35-16-23(33)22-10-11-27(40,17-38)15-24(22)36-21-5-3-4-20(29)14-21/h3-9,14,34,38,40H,2,10-13,15-17,33H2,1H3,(H,35,39)/b23-22-,34-25+,36-24+.

What are the key properties of 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(hydroxymethyl)cyclohexylidene]ethyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(hydroxymethyl)cyclohexylidene]ethyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 580.05 g/mol, XLogP of 5.08, 8 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-[2-(3-chlorophenyl)imino-4-hydroxy-4-(hydroxymethyl)cyclohexylidene]ethyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 178149053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).