1-[(5-cyano-2-fluorophenyl)methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea

C16H22FN3O2 — CID 111508733

IUPAC1-[(5-cyano-2-fluorophenyl)methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
SMILESCCC(C)C(C)(O)CNC(=O)NCc1cc(C#N)ccc1F
InChIInChI=1S/C16H22FN3O2/c1-4-11(2)16(3,22)10-20-15(21)19-9-13-7-12(8-18)5-6-14(13)17/h5-7,11,22H,4,9-10H2,1-3H3,(H2,19,20,21)
InChIKeyAMUKCALDRUPHDS-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.29
Rot. Bonds6

About 1-[(5-cyano-2-fluorophenyl)methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea

1-[(5-cyano-2-fluorophenyl)methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea (PubChem CID 111508733) 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-(2-hydroxy-2,3-dimethylpentyl)urea.

Molecular Properties

Compound Name1-[(5-cyano-2-fluorophenyl)methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
PubChem CID111508733
Molecular FormulaC16H22FN3O2
Molecular Weight307.37 g/mol
Exact Mass307.17
IUPAC Name1-[(5-cyano-2-fluorophenyl)methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
SMILESCCC(C)C(C)(O)CNC(=O)NCc1cc(C#N)ccc1F
InChIInChI=1S/C16H22FN3O2/c1-4-11(2)16(3,22)10-20-15(21)19-9-13-7-12(8-18)5-6-14(13)17/h5-7,11,22H,4,9-10H2,1-3H3,(H2,19,20,21)
InChIKeyAMUKCALDRUPHDS-UHFFFAOYSA-N
XLogP2.29
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
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-(3-ethyl-2-hydroxypentyl)urea
CID 111482961
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111121249
3-fluoro-4-[1-[(2-hydroxy-2,3-dimethylpentyl)amino]ethyl]benzonitrile
CID 110028608
2-[(5-cyano-2-fluorophenyl)methylamino]-N-ethylpropanamide
CID 54953624
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111508720
(2R)-N-[(5-cyano-2-fluorophenyl)methyl]-2-hydroxy-2-methyl-4-phenylbutanamide
CID 124854289
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111120865
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
3-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 115627511
4-[[(2-hydroxy-2,3-dimethylpentyl)carbamoylamino]methyl]benzoic acid
CID 122021168
1-(2-hydroxy-2,3-dimethylpentyl)-3-[(2-nitrophenyl)methyl]urea
CID 111120929

Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea?
The IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea (CID 111508733) is 1-[(5-cyano-2-fluorophenyl)methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea.
What is the SMILES notation for 1-[(5-cyano-2-fluorophenyl)methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea?
The canonical SMILES for 1-[(5-cyano-2-fluorophenyl)methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea is CCC(C)C(C)(O)CNC(=O)NCc1cc(C#N)ccc1F.
What is the InChIKey of 1-[(5-cyano-2-fluorophenyl)methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea?
The InChIKey is AMUKCALDRUPHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O2/c1-4-11(2)16(3,22)10-20-15(21)19-9-13-7-12(8-18)5-6-14(13)17/h5-7,11,22H,4,9-10H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[(5-cyano-2-fluorophenyl)methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea?
1-[(5-cyano-2-fluorophenyl)methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea has a molecular weight of 307.37 g/mol, XLogP of 2.29, 6 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-(2-hydroxy-2,3-dimethylpentyl)urea is sourced from PubChem (CID 111508733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).