2-[4-[[2-butyl-4-(4-fluorophenyl)-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide

C28H29FN4O2 — CID 86672448

IUPAC2-[4-[[2-butyl-4-(4-fluorophenyl)-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide
SMILESCCCCc1nc(-c2ccc(F)cc2)c(CO)n1Cc1ccc(-c2ccccc2C(N)=NO)cc1
InChIInChI=1S/C28H29FN4O2/c1-2-3-8-26-31-27(21-13-15-22(29)16-14-21)25(18-34)33(26)17-19-9-11-20(12-10-19)23-6-4-5-7-24(23)28(30)32-35/h4-7,9-16,34-35H,2-3,8,17-18H2,1H3,(H2,30,32)
InChIKeyRORJRIGMEWZKLR-UHFFFAOYSA-N
MW472.56 g/mol
LogP5.33
Rot. Bonds9

About 2-[4-[[2-butyl-4-(4-fluorophenyl)-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide

2-[4-[[2-butyl-4-(4-fluorophenyl)-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 86672448) has the molecular formula C28H29FN4O2 and a molecular weight of 472.56 g/mol. Its IUPAC name is 2-[4-[[2-butyl-4-(4-fluorophenyl)-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[4-[[2-butyl-4-(4-fluorophenyl)-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide
PubChem CID86672448
Molecular FormulaC28H29FN4O2
Molecular Weight472.56 g/mol
Exact Mass472.23
IUPAC Name2-[4-[[2-butyl-4-(4-fluorophenyl)-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide
SMILESCCCCc1nc(-c2ccc(F)cc2)c(CO)n1Cc1ccc(-c2ccccc2C(N)=NO)cc1
InChIInChI=1S/C28H29FN4O2/c1-2-3-8-26-31-27(21-13-15-22(29)16-14-21)25(18-34)33(26)17-19-9-11-20(12-10-19)23-6-4-5-7-24(23)28(30)32-35/h4-7,9-16,34-35H,2-3,8,17-18H2,1H3,(H2,30,32)
InChIKeyRORJRIGMEWZKLR-UHFFFAOYSA-N
XLogP5.33
TPSA96.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-butyl-5-(5-ethoxypyrimidin-2-yl)-3-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 148550129
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19963336
3-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
CID 143701483
[(Z)-C-[2-[4-[[2-butyl-5-(hydroxymethyl)-4-methylimidazol-1-yl]methyl]phenyl]phenyl]-N-hydrazinylcarbonimidoyl]-methylidyneazanium
CID 167471716
2-[4-[[2-butyl-5-(2-ethoxy-2-hydroxypropyl)-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide
CID 163884610
N'-amino-2-[4-[[2-butyl-4-chloro-5-[[4-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide
CID 145473575
[2-butyl-5-chloro-3-[[4-(2-iodophenyl)phenyl]methyl]imidazol-4-yl]methanol
CID 19955610
2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid
CID 54517027
5-[2-[4-[[2-butyl-4-chloro-5-[(4-fluorophenyl)methoxymethyl]imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 25012763
2-[4-[[2-butyl-5-(hydroxymethyl)-4-methylsulfanylimidazol-1-yl]methyl]phenyl]benzenesulfonamide
CID 10095057
2-[4-[(2-ethoxybenzimidazol-1-yl)methyl]phenyl]-N'-hydroxybenzenecarboximidamide
CID 141354454

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-4-(4-fluorophenyl)-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[4-[[2-butyl-4-(4-fluorophenyl)-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide (CID 86672448) is 2-[4-[[2-butyl-4-(4-fluorophenyl)-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[4-[[2-butyl-4-(4-fluorophenyl)-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[4-[[2-butyl-4-(4-fluorophenyl)-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide is CCCCc1nc(-c2ccc(F)cc2)c(CO)n1Cc1ccc(-c2ccccc2C(N)=NO)cc1.
What is the InChIKey of 2-[4-[[2-butyl-4-(4-fluorophenyl)-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is RORJRIGMEWZKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O2/c1-2-3-8-26-31-27(21-13-15-22(29)16-14-21)25(18-34)33(26)17-19-9-11-20(12-10-19)23-6-4-5-7-24(23)28(30)32-35/h4-7,9-16,34-35H,2-3,8,17-18H2,1H3,(H2,30,32).
What are the key properties of 2-[4-[[2-butyl-4-(4-fluorophenyl)-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide?
2-[4-[[2-butyl-4-(4-fluorophenyl)-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 472.56 g/mol, XLogP of 5.33, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-4-(4-fluorophenyl)-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 86672448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).