1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethyl-2-hydroxypentyl)urea

C16H22FN3O2 — CID 111482961

IUPAC1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethyl-2-hydroxypentyl)urea
SMILESCCC(CC)C(O)CNC(=O)NCc1cc(C#N)ccc1F
InChIInChI=1S/C16H22FN3O2/c1-3-12(4-2)15(21)10-20-16(22)19-9-13-7-11(8-18)5-6-14(13)17/h5-7,12,15,21H,3-4,9-10H2,1-2H3,(H2,19,20,22)
InChIKeySMKKGVSJOGUTMY-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.29
Rot. Bonds7

About 1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethyl-2-hydroxypentyl)urea

1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethyl-2-hydroxypentyl)urea (PubChem CID 111482961) has the molecular formula C16H22FN3O2 and a molecular weight of 307.37 g/mol. Its IUPAC name is 1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethyl-2-hydroxypentyl)urea.

Molecular Properties

Compound Name1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethyl-2-hydroxypentyl)urea
PubChem CID111482961
Molecular FormulaC16H22FN3O2
Molecular Weight307.37 g/mol
Exact Mass307.17
IUPAC Name1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethyl-2-hydroxypentyl)urea
SMILESCCC(CC)C(O)CNC(=O)NCc1cc(C#N)ccc1F
InChIInChI=1S/C16H22FN3O2/c1-3-12(4-2)15(21)10-20-16(22)19-9-13-7-11(8-18)5-6-14(13)17/h5-7,12,15,21H,3-4,9-10H2,1-2H3,(H2,19,20,22)
InChIKeySMKKGVSJOGUTMY-UHFFFAOYSA-N
XLogP2.29
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-cyano-2-fluorophenyl)methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111508733
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111508720
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 71869958
1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-(4-ethylphenyl)-2-hydroxyethyl]urea
CID 109390070
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]urea
CID 111722476
2-[(5-cyano-2-fluorophenyl)methylamino]-N-ethylpropanamide
CID 54953624
3-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 111508730
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]urea
CID 95968706
4-fluoro-3-[(methoxyamino)methyl]benzonitrile
CID 60705848
N-[3-(5-cyano-2-fluorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170830081
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111988030
1-[(5-chloro-2-fluorophenyl)methylamino]-3-ethylpentan-2-ol
CID 103845041

Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethyl-2-hydroxypentyl)urea?
The IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethyl-2-hydroxypentyl)urea (CID 111482961) is 1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethyl-2-hydroxypentyl)urea.
What is the SMILES notation for 1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethyl-2-hydroxypentyl)urea?
The canonical SMILES for 1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethyl-2-hydroxypentyl)urea is CCC(CC)C(O)CNC(=O)NCc1cc(C#N)ccc1F.
What is the InChIKey of 1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethyl-2-hydroxypentyl)urea?
The InChIKey is SMKKGVSJOGUTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O2/c1-3-12(4-2)15(21)10-20-16(22)19-9-13-7-11(8-18)5-6-14(13)17/h5-7,12,15,21H,3-4,9-10H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethyl-2-hydroxypentyl)urea?
1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethyl-2-hydroxypentyl)urea has a molecular weight of 307.37 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethyl-2-hydroxypentyl)urea is sourced from PubChem (CID 111482961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).