3-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-methoxyethyl)-1-methylurea

C16H25FN4O2 — CID 56827083

IUPAC3-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-methoxyethyl)-1-methylurea
SMILESCOCCN(C)C(=O)Nc1cc(F)ccc1N1CCN(C)CC1
InChIInChI=1S/C16H25FN4O2/c1-19-6-8-21(9-7-19)15-5-4-13(17)12-14(15)18-16(22)20(2)10-11-23-3/h4-5,12H,6-11H2,1-3H3,(H,18,22)
InChIKeyXUTLIKYDJSUJKP-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.69
Rot. Bonds5

About 3-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-methoxyethyl)-1-methylurea

3-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-methoxyethyl)-1-methylurea (PubChem CID 56827083) has the molecular formula C16H25FN4O2 and a molecular weight of 324.40 g/mol. Its IUPAC name is 3-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-methoxyethyl)-1-methylurea.

Molecular Properties

Compound Name3-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-methoxyethyl)-1-methylurea
PubChem CID56827083
Molecular FormulaC16H25FN4O2
Molecular Weight324.40 g/mol
Exact Mass324.20
IUPAC Name3-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-methoxyethyl)-1-methylurea
SMILESCOCCN(C)C(=O)Nc1cc(F)ccc1N1CCN(C)CC1
InChIInChI=1S/C16H25FN4O2/c1-19-6-8-21(9-7-19)15-5-4-13(17)12-14(15)18-16(22)20(2)10-11-23-3/h4-5,12H,6-11H2,1-3H3,(H,18,22)
InChIKeyXUTLIKYDJSUJKP-UHFFFAOYSA-N
XLogP1.69
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-N-(2-methoxyethyl)-N-methyl-4-(4-methylpiperazin-1-yl)benzamide
CID 166188604
2-ethoxy-N-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 56826679
2-cyano-N-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 168520629
4-fluoro-2-[[3-methoxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 62994916
1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-3-(2-pyrrol-1-ylethyl)urea
CID 75377712
3-[(4-fluoro-2-morpholin-4-ylphenyl)carbamoyl-methylamino]propanoic acid
CID 122095228
2-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-4-fluorobenzamide
CID 35355092
4-fluoro-2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]benzoic acid
CID 81037873
3-(5-fluoro-2-piperidin-1-ylphenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea
CID 111969732
N-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-methoxybenzamide
CID 113092344
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(4-fluorophenoxy)acetamide
CID 18082342
4-fluoro-N-(5-fluoro-2-pyrrolidin-1-ylphenyl)benzamide
CID 113092338

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-methoxyethyl)-1-methylurea?
The IUPAC name of 3-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-methoxyethyl)-1-methylurea (CID 56827083) is 3-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-methoxyethyl)-1-methylurea.
What is the SMILES notation for 3-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-methoxyethyl)-1-methylurea?
The canonical SMILES for 3-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-methoxyethyl)-1-methylurea is COCCN(C)C(=O)Nc1cc(F)ccc1N1CCN(C)CC1.
What is the InChIKey of 3-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-methoxyethyl)-1-methylurea?
The InChIKey is XUTLIKYDJSUJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN4O2/c1-19-6-8-21(9-7-19)15-5-4-13(17)12-14(15)18-16(22)20(2)10-11-23-3/h4-5,12H,6-11H2,1-3H3,(H,18,22).
What are the key properties of 3-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-methoxyethyl)-1-methylurea?
3-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-methoxyethyl)-1-methylurea has a molecular weight of 324.40 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-methoxyethyl)-1-methylurea is sourced from PubChem (CID 56827083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).