1-[2-fluoro-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea

C25H31FN4O2 — CID 10026147

IUPAC1-[2-fluoro-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(F)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIInChI=1S/C25H31FN4O2/c1-3-4-8-15-27-25(31)29-24-21(26)13-9-14-22(24)32-17-10-16-30-18-28-23(19(30)2)20-11-6-5-7-12-20/h5-7,9,11-14,18H,3-4,8,10,15-17H2,1-2H3,(H2,27,29,31)
InChIKeyZPNGQLCFZQUSLZ-UHFFFAOYSA-N
MW438.55 g/mol
LogP5.78
Rot. Bonds11

About 1-[2-fluoro-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea

1-[2-fluoro-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea (PubChem CID 10026147) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-[2-fluoro-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-fluoro-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea
PubChem CID10026147
Molecular FormulaC25H31FN4O2
Molecular Weight438.55 g/mol
Exact Mass438.24
IUPAC Name1-[2-fluoro-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(F)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIInChI=1S/C25H31FN4O2/c1-3-4-8-15-27-25(31)29-24-21(26)13-9-14-22(24)32-17-10-16-30-18-28-23(19(30)2)20-11-6-5-7-12-20/h5-7,9,11-14,18H,3-4,8,10,15-17H2,1-2H3,(H2,27,29,31)
InChIKeyZPNGQLCFZQUSLZ-UHFFFAOYSA-N
XLogP5.78
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

E 5324
CID 132377
Carbamic acid, N-[6-(2-methyl-4,5-diphenyl-1H-imidazol-1-yl)hexyl]-, 2-fluorophenyl ester
CID 9956414
2-fluorophenyl N-{6-[4,5-bis(4-fluorophenyl)-2-methyl-1H-imidazol-1-yl]hexyl}carbamate
CID 10164370
1-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide
CID 118557162
1-{2-Dimethylamino-6-[3-(4-phenyl-imidazol-1-yl)-propoxy]-phenyl}-3-pentyl-urea
CID 9824974
N-(2-{4-[5-(4-Fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidin-2-yloxy}-phenyl)-acetamide
CID 9869403
1-{2-Cyano-6-[3-(5-methyl-4-phenyl-imidazol-1-yl)-propoxy]-phenyl}-3-pentyl-urea
CID 9980959
N-[3-[3-(5-Methyl-4-phenyl-imidazol-1-yl)-propoxy]-2-(3-pentyl-ureido)-phenyl]-methanesulfonamide
CID 9983948
1-(2,2-Dimethyl-propyl)-3-{2-methyl-6-[3-(4-phenyl-imidazol-1-yl)-propoxy]-phenyl}-urea
CID 10002234
1-tert-Butyl-3-{2-dimethylamino-6-[3-(4-phenyl-imidazol-1-yl)-propoxy]-phenyl}-urea
CID 10003115
1-{2-[3-(5-Hydroxymethyl-4-phenyl-imidazol-1-yl)-propoxy]-6-methyl-phenyl}-3-(3-methyl-butyl)-urea
CID 10003911
1-{2-[3-(5-Chloro-4-phenyl-imidazol-1-yl)-propoxy]-6-methyl-phenyl}-3-pentyl-urea
CID 10004135

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea?
The IUPAC name of 1-[2-fluoro-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea (CID 10026147) is 1-[2-fluoro-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea.
What is the SMILES notation for 1-[2-fluoro-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea?
The canonical SMILES for 1-[2-fluoro-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea is CCCCCNC(=O)Nc1c(F)cccc1OCCCn1cnc(-c2ccccc2)c1C.
What is the InChIKey of 1-[2-fluoro-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea?
The InChIKey is ZPNGQLCFZQUSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O2/c1-3-4-8-15-27-25(31)29-24-21(26)13-9-14-22(24)32-17-10-16-30-18-28-23(19(30)2)20-11-6-5-7-12-20/h5-7,9,11-14,18H,3-4,8,10,15-17H2,1-2H3,(H2,27,29,31).
What are the key properties of 1-[2-fluoro-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea?
1-[2-fluoro-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea has a molecular weight of 438.55 g/mol, XLogP of 5.78, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]-3-pentylurea is sourced from PubChem (CID 10026147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).