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

C20H24F3N4NaO3 — CID 178148927

IUPACsodium 1-(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=[C-]CC(C)(O)CC1.[Na+]
InChIInChI=1S/C20H24F3N4O3.Na/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;/h2-5,24-25,28,30H,6,8-12H2,1H3,(H,26,29);/q-1;+1/b24-16+,25-17+;
InChIKeyDWYNCAWNLWZEMM-MTGLEZRPSA-N
MW448.42 g/mol
LogP0.37
Rot. Bonds6

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

sodium 1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea (PubChem CID 178148927) has the molecular formula C20H24F3N4NaO3 and a molecular weight of 448.42 g/mol. Its IUPAC name is sodium 1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Namesodium 1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea
PubChem CID178148927
Molecular FormulaC20H24F3N4NaO3
Molecular Weight448.42 g/mol
Exact Mass448.17
IUPAC Namesodium 1-(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=[C-]CC(C)(O)CC1.[Na+]
InChIInChI=1S/C20H24F3N4O3.Na/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;/h2-5,24-25,28,30H,6,8-12H2,1H3,(H,26,29);/q-1;+1/b24-16+,25-17+;
InChIKeyDWYNCAWNLWZEMM-MTGLEZRPSA-N
XLogP0.37
TPSA120.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 50.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclobutyl-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide;4-(trifluoromethyl)phenol
CID 177027077
ethane;N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)acetamide;methanol
CID 178148393
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-[(2Z)-2-amino-2-[2-(4,4-difluorocyclohexyl)imino-4-oxocyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
CID 178148728
sodium;1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea;4-methyl-2H-1,3-thiazol-2-ide
CID 178148830
Sodium;3-(3-butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea;1-chloro-2-methanidylbenzene
CID 178148885
3-[(2Z)-2-amino-2-[2-[(4E,6E)-6-chloronona-4,6,8-trien-4-yl]imino-4-hydroxycyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
CID 178148931
3-[(2E)-2-[3-[1-(4-chlorophenyl)propylimino]piperidin-4-ylidene]propyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
CID 178148932
Sodium;chlorobenzene;3-[2-(4,5-dihydroxycyclohexen-1-yl)-2-iminoethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
CID 178148994
N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)acetamide
CID 178148394
N-(4-hydroxybenzenecarboximidoyl)-N-(3,3,3-trifluoropropyl)formamide
CID 178148471
4-[2-[[(4-Hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethanimidoyl]-1-methylcyclohex-3-ene-1-carboxylic acid
CID 178148571

Frequently Asked Questions

What is the IUPAC name of sodium 1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea?
The IUPAC name of sodium 1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea (CID 178148927) is sodium 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 sodium 1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for sodium 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=[C-]CC(C)(O)CC1.[Na+].
What is the InChIKey of sodium 1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea?
The InChIKey is DWYNCAWNLWZEMM-MTGLEZRPSA-N. The full InChI is InChI=1S/C20H24F3N4O3.Na/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;/h2-5,24-25,28,30H,6,8-12H2,1H3,(H,26,29);/q-1;+1/b24-16+,25-17+;.
What are the key properties of sodium 1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea?
sodium 1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 448.42 g/mol, XLogP of 0.37, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 178148927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).