3-(3,5-difluorophenyl)-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea

C16H24F2N4O2 — CID 95636392

IUPAC3-(3,5-difluorophenyl)-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea
SMILESCN1CCN(C[C@H](O)CN(C)C(=O)Nc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C16H24F2N4O2/c1-20-3-5-22(6-4-20)11-15(23)10-21(2)16(24)19-14-8-12(17)7-13(18)9-14/h7-9,15,23H,3-6,10-11H2,1-2H3,(H,19,24)/t15-/m1/s1
InChIKeyAXXTXFUGDJLATO-OAHLLOKOSA-N
MW342.39 g/mol
LogP1.04
Rot. Bonds5

About 3-(3,5-difluorophenyl)-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea

3-(3,5-difluorophenyl)-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea (PubChem CID 95636392) has the molecular formula C16H24F2N4O2 and a molecular weight of 342.39 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea
PubChem CID95636392
Molecular FormulaC16H24F2N4O2
Molecular Weight342.39 g/mol
Exact Mass342.19
IUPAC Name3-(3,5-difluorophenyl)-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea
SMILESCN1CCN(C[C@H](O)CN(C)C(=O)Nc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C16H24F2N4O2/c1-20-3-5-22(6-4-20)11-15(23)10-21(2)16(24)19-14-8-12(17)7-13(18)9-14/h7-9,15,23H,3-6,10-11H2,1-2H3,(H,19,24)/t15-/m1/s1
InChIKeyAXXTXFUGDJLATO-OAHLLOKOSA-N
XLogP1.04
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(3,5-difluorophenyl)-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea with MolForge

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Related Compounds

3-[2-(dimethylamino)phenyl]-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea
CID 95636394
3-[(2R,6S)-2,6-dimethylcyclohexyl]-1-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea
CID 97223836
1-[(3,4-difluorophenyl)methyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 111105875
3-(3-acetylphenyl)-1-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-1-methylurea
CID 95974569
N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N,2,4-trimethylbenzamide
CID 111695266
N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N,2,5-trimethylfuran-3-carboxamide
CID 111695242
2-(dibenzylamino)-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylacetamide
CID 166191408
3-[(3,5-difluorophenyl)carbamoyl-methylamino]propanoic acid
CID 61189569
3-(2,4-dimethylphenyl)-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylpropanamide
CID 111695243
N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylcyclohexanecarboxamide
CID 111695301
N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylpyridine-2-carboxamide
CID 111695265
4-[ethyl(methyl)amino]-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylbenzamide
CID 111695269

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea?
The IUPAC name of 3-(3,5-difluorophenyl)-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea (CID 95636392) is 3-(3,5-difluorophenyl)-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea.
What is the SMILES notation for 3-(3,5-difluorophenyl)-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea?
The canonical SMILES for 3-(3,5-difluorophenyl)-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea is CN1CCN(C[C@H](O)CN(C)C(=O)Nc2cc(F)cc(F)c2)CC1.
What is the InChIKey of 3-(3,5-difluorophenyl)-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea?
The InChIKey is AXXTXFUGDJLATO-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H24F2N4O2/c1-20-3-5-22(6-4-20)11-15(23)10-21(2)16(24)19-14-8-12(17)7-13(18)9-14/h7-9,15,23H,3-6,10-11H2,1-2H3,(H,19,24)/t15-/m1/s1.
What are the key properties of 3-(3,5-difluorophenyl)-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea?
3-(3,5-difluorophenyl)-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea has a molecular weight of 342.39 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea is sourced from PubChem (CID 95636392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).