1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea

C20H25F3N4O3 — CID 178148831

IUPAC1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea
SMILES[H]/N=C(\CNC(=O)N(CCC(F)(F)F)/C(=N/[H])c1ccc(O)cc1)C1=CCC(C)(O)CC1
InChIInChI=1S/C20H25F3N4O3/c1-19(30)8-6-13(7-9-19)16(24)12-26-18(29)27(11-10-20(21,22)23)17(25)14-2-4-15(28)5-3-14/h2-6,24-25,28,30H,7-12H2,1H3,(H,26,29)/b24-16+,25-17+
InChIKeyAOIPEXRYUZJZHO-MUPYBJATSA-N
MW426.44 g/mol
LogP3.56
Rot. Bonds6

About 1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea

1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea (PubChem CID 178148831) has the molecular formula C20H25F3N4O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is 1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea
PubChem CID178148831
Molecular FormulaC20H25F3N4O3
Molecular Weight426.44 g/mol
Exact Mass426.19
IUPAC Name1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea
SMILES[H]/N=C(\CNC(=O)N(CCC(F)(F)F)/C(=N/[H])c1ccc(O)cc1)C1=CCC(C)(O)CC1
InChIInChI=1S/C20H25F3N4O3/c1-19(30)8-6-13(7-9-19)16(24)12-26-18(29)27(11-10-20(21,22)23)17(25)14-2-4-15(28)5-3-14/h2-6,24-25,28,30H,7-12H2,1H3,(H,26,29)/b24-16+,25-17+
InChIKeyAOIPEXRYUZJZHO-MUPYBJATSA-N
XLogP3.56
TPSA120.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4,5-dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
CID 178148995
1-(4-chlorobenzenecarboximidoyl)-3-[2-(4-cyano-4-hydroxycyclohexen-1-yl)-2-iminoethyl]-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]urea
CID 178148868
1-(4-hydroxybenzenecarboximidoyl)-3-[[5-hydroxy-5-methyl-3-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-3,4,6,7-tetrahydro-2H-indazol-1-yl]methyl]-1-(3,3,3-trifluoropropyl)urea
CID 178148478
3-[[1-(3-fluoro-5-methylphenyl)-6-hydroxy-6-methyl-5,7-dihydro-4H-indazol-3-yl]methyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
CID 178148515
3-[(2-chlorophenyl)methylamino]-4-[2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]benzoic acid
CID 178148301
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
3-[[3-(3-chlorophenyl)-6-hydroxy-6-methyl-7,8-dihydro-5H-imidazo[1,5-a]pyridin-1-yl]methyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
CID 178149051
1-(benzenecarboximidoyl)-3-[2-[3-[(2-chlorophenyl)methylamino]-2-oxo-1H-pyridin-4-yl]-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea
CID 178148870
(5Z)-5-[1-amino-2-[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-4-(3-chlorophenyl)imino-2-hydroxycyclohexane-1-carboxylic acid
CID 178149003
(4Z)-4-[1-amino-2-[[(4-methylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-1-methylcyclohexane-1-carboxamide;ethane
CID 178148609
3-[(2Z)-2-amino-2-[2-(3-chlorophenyl)imino-4-hydroxy-4-(2-hydroxypropan-2-yl)cyclohexylidene]ethyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
CID 178148782
3-[(2Z)-2-amino-2-[3-[1-(2-chlorophenyl)ethylimino]piperidin-4-ylidene]ethyl]-1-(4-ethylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
CID 178148468

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea (CID 178148831) is 1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea is [H]/N=C(\CNC(=O)N(CCC(F)(F)F)/C(=N/[H])c1ccc(O)cc1)C1=CCC(C)(O)CC1.
What is the InChIKey of 1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea?
The InChIKey is AOIPEXRYUZJZHO-MUPYBJATSA-N. The full InChI is InChI=1S/C20H25F3N4O3/c1-19(30)8-6-13(7-9-19)16(24)12-26-18(29)27(11-10-20(21,22)23)17(25)14-2-4-15(28)5-3-14/h2-6,24-25,28,30H,7-12H2,1H3,(H,26,29)/b24-16+,25-17+.
What are the key properties of 1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea?
1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 426.44 g/mol, XLogP of 3.56, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 178148831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).