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

C27H34F3N5O4 — CID 178148828

IUPAC3-[(2Z)-2-amino-2-[4-hydroxy-2-(3-methylphenyl)iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;methanol
SMILESCO.[H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCC(O)C\C1=N/c1cccc(C)c1
InChIInChI=1S/C26H30F3N5O3.CH4O/c1-16-3-2-4-18(13-16)33-23-14-20(36)9-10-21(23)22(30)15-32-25(37)34(12-11-26(27,28)29)24(31)17-5-7-19(35)8-6-17;1-2/h2-8,13,20,31,35-36H,9-12,14-15,30H2,1H3,(H,32,37);2H,1H3/b22-21-,31-24+,33-23+;
InChIKeyYMKQVAOTLDMGGF-YURYSOPPSA-N
MW549.59 g/mol
LogP4.13
Rot. Bonds6

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

3-[(2Z)-2-amino-2-[4-hydroxy-2-(3-methylphenyl)iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;methanol (PubChem CID 178148828) has the molecular formula C27H34F3N5O4 and a molecular weight of 549.59 g/mol. Its IUPAC name is 3-[(2Z)-2-amino-2-[4-hydroxy-2-(3-methylphenyl)iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;methanol.

Molecular Properties

Compound Name3-[(2Z)-2-amino-2-[4-hydroxy-2-(3-methylphenyl)iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;methanol
PubChem CID178148828
Molecular FormulaC27H34F3N5O4
Molecular Weight549.59 g/mol
Exact Mass549.26
IUPAC Name3-[(2Z)-2-amino-2-[4-hydroxy-2-(3-methylphenyl)iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;methanol
SMILESCO.[H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCC(O)C\C1=N/c1cccc(C)c1
InChIInChI=1S/C26H30F3N5O3.CH4O/c1-16-3-2-4-18(13-16)33-23-14-20(36)9-10-21(23)22(30)15-32-25(37)34(12-11-26(27,28)29)24(31)17-5-7-19(35)8-6-17;1-2/h2-8,13,20,31,35-36H,9-12,14-15,30H2,1H3,(H,32,37);2H,1H3/b22-21-,31-24+,33-23+;
InChIKeyYMKQVAOTLDMGGF-YURYSOPPSA-N
XLogP4.13
TPSA155.26 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.59
LogP ≤ 54.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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-[4-hydroxy-2-(3-methylphenyl)iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;methanol?
The IUPAC name of 3-[(2Z)-2-amino-2-[4-hydroxy-2-(3-methylphenyl)iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;methanol (CID 178148828) is 3-[(2Z)-2-amino-2-[4-hydroxy-2-(3-methylphenyl)iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;methanol.
What is the SMILES notation for 3-[(2Z)-2-amino-2-[4-hydroxy-2-(3-methylphenyl)iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;methanol?
The canonical SMILES for 3-[(2Z)-2-amino-2-[4-hydroxy-2-(3-methylphenyl)iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;methanol is CO.[H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCC(O)C\C1=N/c1cccc(C)c1.
What is the InChIKey of 3-[(2Z)-2-amino-2-[4-hydroxy-2-(3-methylphenyl)iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;methanol?
The InChIKey is YMKQVAOTLDMGGF-YURYSOPPSA-N. The full InChI is InChI=1S/C26H30F3N5O3.CH4O/c1-16-3-2-4-18(13-16)33-23-14-20(36)9-10-21(23)22(30)15-32-25(37)34(12-11-26(27,28)29)24(31)17-5-7-19(35)8-6-17;1-2/h2-8,13,20,31,35-36H,9-12,14-15,30H2,1H3,(H,32,37);2H,1H3/b22-21-,31-24+,33-23+;.
What are the key properties of 3-[(2Z)-2-amino-2-[4-hydroxy-2-(3-methylphenyl)iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;methanol?
3-[(2Z)-2-amino-2-[4-hydroxy-2-(3-methylphenyl)iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;methanol has a molecular weight of 549.59 g/mol, XLogP of 4.13, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-amino-2-[4-hydroxy-2-(3-methylphenyl)iminocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;methanol is sourced from PubChem (CID 178148828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).