1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea

C17H27FN2O3 — CID 111121249

IUPAC1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
SMILESCCC(C)C(C)(O)CNC(=O)NCc1ccc(F)c(COC)c1
InChIInChI=1S/C17H27FN2O3/c1-5-12(2)17(3,22)11-20-16(21)19-9-13-6-7-15(18)14(8-13)10-23-4/h6-8,12,22H,5,9-11H2,1-4H3,(H2,19,20,21)
InChIKeyNLQQDVZPFAZEHO-UHFFFAOYSA-N
MW326.41 g/mol
LogP2.57
Rot. Bonds8

About 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea

1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea (PubChem CID 111121249) has the molecular formula C17H27FN2O3 and a molecular weight of 326.41 g/mol. Its IUPAC name is 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea.

Molecular Properties

Compound Name1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
PubChem CID111121249
Molecular FormulaC17H27FN2O3
Molecular Weight326.41 g/mol
Exact Mass326.20
IUPAC Name1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
SMILESCCC(C)C(C)(O)CNC(=O)NCc1ccc(F)c(COC)c1
InChIInChI=1S/C17H27FN2O3/c1-5-12(2)17(3,22)11-20-16(21)19-9-13-6-7-15(18)14(8-13)10-23-4/h6-8,12,22H,5,9-11H2,1-4H3,(H2,19,20,21)
InChIKeyNLQQDVZPFAZEHO-UHFFFAOYSA-N
XLogP2.57
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.57
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
4-[[(2-hydroxy-2,3-dimethylpentyl)carbamoylamino]methyl]benzoic acid
CID 122021168
1-(cyclopropylmethyl)-3-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]urea
CID 122134358
(2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-4-methylpentanamide
CID 119777546
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111426880
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111120995
(2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride
CID 119320080
N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-(methylamino)acetamide
CID 119777512
N-(2-hydroxy-2,3-dimethylpentyl)-5-(methoxymethyl)furan-2-carboxamide
CID 111446484
4-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]butanamide
CID 119320083
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111120865
1-[(4-chlorophenyl)methyl]-3-(2-hydroxy-3-methoxy-2-methylpropyl)urea
CID 56724283

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea?
The IUPAC name of 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea (CID 111121249) is 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea.
What is the SMILES notation for 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea?
The canonical SMILES for 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea is CCC(C)C(C)(O)CNC(=O)NCc1ccc(F)c(COC)c1.
What is the InChIKey of 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea?
The InChIKey is NLQQDVZPFAZEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O3/c1-5-12(2)17(3,22)11-20-16(21)19-9-13-6-7-15(18)14(8-13)10-23-4/h6-8,12,22H,5,9-11H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea?
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea has a molecular weight of 326.41 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea is sourced from PubChem (CID 111121249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).