3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-[1-(methylamino)ethenyl]cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

C28H32ClF3N6O2 — CID 178148462

IUPAC3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-[1-(methylamino)ethenyl]cyclohexylidene]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)NC)C\C1=N/c1cccc(Cl)c1
InChIInChI=1S/C28H32ClF3N6O2/c1-17(35-2)19-8-11-23(25(14-19)37-21-5-3-4-20(29)15-21)24(33)16-36-27(40)38(13-12-28(30,31)32)26(34)18-6-9-22(39)10-7-18/h3-7,9-10,15,19,34-35,39H,1,8,11-14,16,33H2,2H3,(H,36,40)/b24-23-,34-26+,37-25+
InChIKeyFSXULZWCPZZCSD-FLUOPYFHSA-N
MW577.05 g/mol
LogP5.85
Rot. Bonds8

About 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-[1-(methylamino)ethenyl]cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-[1-(methylamino)ethenyl]cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (PubChem CID 178148462) has the molecular formula C28H32ClF3N6O2 and a molecular weight of 577.05 g/mol. Its IUPAC name is 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-[1-(methylamino)ethenyl]cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-[1-(methylamino)ethenyl]cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
PubChem CID178148462
Molecular FormulaC28H32ClF3N6O2
Molecular Weight577.05 g/mol
Exact Mass576.22
IUPAC Name3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-[1-(methylamino)ethenyl]cyclohexylidene]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)NC)C\C1=N/c1cccc(Cl)c1
InChIInChI=1S/C28H32ClF3N6O2/c1-17(35-2)19-8-11-23(25(14-19)37-21-5-3-4-20(29)15-21)24(33)16-36-27(40)38(13-12-28(30,31)32)26(34)18-6-9-22(39)10-7-18/h3-7,9-10,15,19,34-35,39H,1,8,11-14,16,33H2,2H3,(H,36,40)/b24-23-,34-26+,37-25+
InChIKeyFSXULZWCPZZCSD-FLUOPYFHSA-N
XLogP5.85
TPSA126.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.05
LogP ≤ 55.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-[1-(methylamino)ethenyl]cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-[1-(methylamino)ethenyl]cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (CID 178148462) is 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-[1-(methylamino)ethenyl]cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-[1-(methylamino)ethenyl]cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-[1-(methylamino)ethenyl]cyclohexylidene]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)NC)C\C1=N/c1cccc(Cl)c1.
What is the InChIKey of 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-[1-(methylamino)ethenyl]cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The InChIKey is FSXULZWCPZZCSD-FLUOPYFHSA-N. The full InChI is InChI=1S/C28H32ClF3N6O2/c1-17(35-2)19-8-11-23(25(14-19)37-21-5-3-4-20(29)15-21)24(33)16-36-27(40)38(13-12-28(30,31)32)26(34)18-6-9-22(39)10-7-18/h3-7,9-10,15,19,34-35,39H,1,8,11-14,16,33H2,2H3,(H,36,40)/b24-23-,34-26+,37-25+.
What are the key properties of 3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-[1-(methylamino)ethenyl]cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-[1-(methylamino)ethenyl]cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 577.05 g/mol, XLogP of 5.85, 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-[1-(methylamino)ethenyl]cyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 178148462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).