1-ethyl-3-[1-(4-fluorophenyl)ethyl]-1-[(1-methylimidazol-2-yl)methyl]urea

C16H21FN4O — CID 119061413

IUPAC1-ethyl-3-[1-(4-fluorophenyl)ethyl]-1-[(1-methylimidazol-2-yl)methyl]urea
SMILESCCN(Cc1nccn1C)C(=O)NC(C)c1ccc(F)cc1
InChIInChI=1S/C16H21FN4O/c1-4-21(11-15-18-9-10-20(15)3)16(22)19-12(2)13-5-7-14(17)8-6-13/h5-10,12H,4,11H2,1-3H3,(H,19,22)
InChIKeyRRIUUWQYVNXUDM-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.85
Rot. Bonds5

About 1-ethyl-3-[1-(4-fluorophenyl)ethyl]-1-[(1-methylimidazol-2-yl)methyl]urea

1-ethyl-3-[1-(4-fluorophenyl)ethyl]-1-[(1-methylimidazol-2-yl)methyl]urea (PubChem CID 119061413) has the molecular formula C16H21FN4O and a molecular weight of 304.37 g/mol. Its IUPAC name is 1-ethyl-3-[1-(4-fluorophenyl)ethyl]-1-[(1-methylimidazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[1-(4-fluorophenyl)ethyl]-1-[(1-methylimidazol-2-yl)methyl]urea
PubChem CID119061413
Molecular FormulaC16H21FN4O
Molecular Weight304.37 g/mol
Exact Mass304.17
IUPAC Name1-ethyl-3-[1-(4-fluorophenyl)ethyl]-1-[(1-methylimidazol-2-yl)methyl]urea
SMILESCCN(Cc1nccn1C)C(=O)NC(C)c1ccc(F)cc1
InChIInChI=1S/C16H21FN4O/c1-4-21(11-15-18-9-10-20(15)3)16(22)19-12(2)13-5-7-14(17)8-6-13/h5-10,12H,4,11H2,1-3H3,(H,19,22)
InChIKeyRRIUUWQYVNXUDM-UHFFFAOYSA-N
XLogP2.85
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-hydroxyethyl)-1-[(1-methylimidazol-2-yl)methyl]-3-[(1R)-1-(4-propan-2-ylphenyl)ethyl]urea
CID 126447567
3-[1-(4-ethoxyphenyl)ethyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea
CID 122564217
3-[ethyl-[1-(4-fluorophenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62853029
(1S)-1-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]ethanamine
CID 81347675
(2S)-2-(dimethylamino)-2-(4-fluorophenyl)-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 97204748
1-ethyl-3-(4-fluoro-3-methylphenyl)-1-[(1-methylimidazol-2-yl)methyl]urea
CID 118766238
1-ethyl-3-[1-(4-fluorophenyl)ethyl]-1-methylurea
CID 115603501
3-[(1R)-1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl]-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea
CID 125444689
1-[(1-methylimidazol-2-yl)methyl]-3-(2-methyl-1-pyridin-3-ylpropyl)-1-propylurea
CID 122563927
1-[(1-methylimidazol-2-yl)methyl]-3-[(1S)-2-methyl-1-pyridin-3-ylpropyl]-1-propylurea
CID 125441423
2-(1-ethylimidazol-2-yl)sulfanyl-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 40791044
2-(1-ethylimidazol-2-yl)sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 40791045

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(4-fluorophenyl)ethyl]-1-[(1-methylimidazol-2-yl)methyl]urea?
The IUPAC name of 1-ethyl-3-[1-(4-fluorophenyl)ethyl]-1-[(1-methylimidazol-2-yl)methyl]urea (CID 119061413) is 1-ethyl-3-[1-(4-fluorophenyl)ethyl]-1-[(1-methylimidazol-2-yl)methyl]urea.
What is the SMILES notation for 1-ethyl-3-[1-(4-fluorophenyl)ethyl]-1-[(1-methylimidazol-2-yl)methyl]urea?
The canonical SMILES for 1-ethyl-3-[1-(4-fluorophenyl)ethyl]-1-[(1-methylimidazol-2-yl)methyl]urea is CCN(Cc1nccn1C)C(=O)NC(C)c1ccc(F)cc1.
What is the InChIKey of 1-ethyl-3-[1-(4-fluorophenyl)ethyl]-1-[(1-methylimidazol-2-yl)methyl]urea?
The InChIKey is RRIUUWQYVNXUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O/c1-4-21(11-15-18-9-10-20(15)3)16(22)19-12(2)13-5-7-14(17)8-6-13/h5-10,12H,4,11H2,1-3H3,(H,19,22).
What are the key properties of 1-ethyl-3-[1-(4-fluorophenyl)ethyl]-1-[(1-methylimidazol-2-yl)methyl]urea?
1-ethyl-3-[1-(4-fluorophenyl)ethyl]-1-[(1-methylimidazol-2-yl)methyl]urea has a molecular weight of 304.37 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(4-fluorophenyl)ethyl]-1-[(1-methylimidazol-2-yl)methyl]urea is sourced from PubChem (CID 119061413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).