3-[2-(4,5-dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

C19H23F3N4O4 — CID 178148995

IUPAC3-[2-(4,5-dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-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(O)C(O)C1
InChIInChI=1S/C19H23F3N4O4/c20-19(21,22)7-8-26(17(24)11-1-4-13(27)5-2-11)18(30)25-10-14(23)12-3-6-15(28)16(29)9-12/h1-5,15-16,23-24,27-29H,6-10H2,(H,25,30)/b23-14+,24-17+
InChIKeyVEWVQHHVZHKDQS-ZYYGRNHMSA-N
MW428.41 g/mol
LogP2.14
Rot. Bonds6

About 3-[2-(4,5-dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

3-[2-(4,5-dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (PubChem CID 178148995) has the molecular formula C19H23F3N4O4 and a molecular weight of 428.41 g/mol. Its IUPAC name is 3-[2-(4,5-dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name3-[2-(4,5-dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
PubChem CID178148995
Molecular FormulaC19H23F3N4O4
Molecular Weight428.41 g/mol
Exact Mass428.17
IUPAC Name3-[2-(4,5-dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-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(O)C(O)C1
InChIInChI=1S/C19H23F3N4O4/c20-19(21,22)7-8-26(17(24)11-1-4-13(27)5-2-11)18(30)25-10-14(23)12-3-6-15(28)16(29)9-12/h1-5,15-16,23-24,27-29H,6-10H2,(H,25,30)/b23-14+,24-17+
InChIKeyVEWVQHHVZHKDQS-ZYYGRNHMSA-N
XLogP2.14
TPSA140.73 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.41
LogP ≤ 52.14
H-Bond Donors ≤ 56
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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Related Compounds

1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea
CID 178148831
(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
3-[(2Z)-2-amino-2-[4-(3-chlorophenyl)imino-1-(3-hydroxyprop-1-en-2-yl)pyrrolidin-3-ylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
CID 178148850
3-[(2-chlorophenyl)methylamino]-4-[2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]benzoic acid
CID 178148301
1-(benzenecarboximidoyl)-3-[2-[3-[(2-chlorophenyl)methylamino]-2-oxo-1H-pyridin-4-yl]-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea
CID 178148870
3-[2-[5-[(2-chloro-6-fluorophenyl)methylamino]-1,2,3,6-tetrahydropyridin-4-yl]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
CID 178148476
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
(4Z)-4-[1-amino-2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-N-methylcyclohexane-1-carboxamide
CID 178148956
3-[[3-(3-chlorophenyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyridin-1-yl]methyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
CID 178148847
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
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-[2-[3-[(2-chlorophenyl)methylamino]-2-methoxy-4-pyridinyl]-2-iminoethyl]-1-(4-methylbenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;ethane;propane
CID 178148734

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,5-dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 3-[2-(4,5-dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (CID 178148995) is 3-[2-(4,5-dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 3-[2-(4,5-dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 3-[2-(4,5-dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-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(O)C(O)C1.
What is the InChIKey of 3-[2-(4,5-dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The InChIKey is VEWVQHHVZHKDQS-ZYYGRNHMSA-N. The full InChI is InChI=1S/C19H23F3N4O4/c20-19(21,22)7-8-26(17(24)11-1-4-13(27)5-2-11)18(30)25-10-14(23)12-3-6-15(28)16(29)9-12/h1-5,15-16,23-24,27-29H,6-10H2,(H,25,30)/b23-14+,24-17+.
What are the key properties of 3-[2-(4,5-dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
3-[2-(4,5-dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 428.41 g/mol, XLogP of 2.14, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,5-dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 178148995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).