1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea

C17H23FN4O2 — CID 111481816

IUPAC1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea
SMILESCc1nccn1CCCCNC(=O)NCC(O)c1ccc(F)cc1
InChIInChI=1S/C17H23FN4O2/c1-13-19-9-11-22(13)10-3-2-8-20-17(24)21-12-16(23)14-4-6-15(18)7-5-14/h4-7,9,11,16,23H,2-3,8,10,12H2,1H3,(H2,20,21,24)
InChIKeyVLTFVFSITIMYGP-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.14
Rot. Bonds8

About 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea

1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea (PubChem CID 111481816) has the molecular formula C17H23FN4O2 and a molecular weight of 334.40 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea
PubChem CID111481816
Molecular FormulaC17H23FN4O2
Molecular Weight334.40 g/mol
Exact Mass334.18
IUPAC Name1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea
SMILESCc1nccn1CCCCNC(=O)NCC(O)c1ccc(F)cc1
InChIInChI=1S/C17H23FN4O2/c1-13-19-9-11-22(13)10-3-2-8-20-17(24)21-12-16(23)14-4-6-15(18)7-5-14/h4-7,9,11,16,23H,2-3,8,10,12H2,1H3,(H2,20,21,24)
InChIKeyVLTFVFSITIMYGP-UHFFFAOYSA-N
XLogP2.14
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea
CID 111481818
1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
CID 94179653
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea
CID 110921864
1-[(1-hydroxycycloheptyl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea
CID 111507214
N-(3-hydroxy-3-phenylpropyl)-4-(2-methylimidazol-1-yl)butanamide
CID 111471950
1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(2S)-2-methyl-3-(2-methylimidazol-1-yl)propyl]urea
CID 124846701
1-[4-(difluoromethoxy)phenyl]-3-[3-(2-methylimidazol-1-yl)propyl]urea
CID 51085276
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-prop-2-ynylurea
CID 110893329
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(3-methylbutan-2-yl)urea
CID 110893315
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
CID 109493155
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 111108369
1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
CID 94181927

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea (CID 111481816) is 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea is Cc1nccn1CCCCNC(=O)NCC(O)c1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea?
The InChIKey is VLTFVFSITIMYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O2/c1-13-19-9-11-22(13)10-3-2-8-20-17(24)21-12-16(23)14-4-6-15(18)7-5-14/h4-7,9,11,16,23H,2-3,8,10,12H2,1H3,(H2,20,21,24).
What are the key properties of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea?
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea has a molecular weight of 334.40 g/mol, XLogP of 2.14, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea is sourced from PubChem (CID 111481816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).