1-[(3,5-difluorophenyl)methyl]-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea

C16H24F2N4O — CID 75369977

IUPAC1-[(3,5-difluorophenyl)methyl]-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea
SMILESCC(CN1CCN(C)CC1)NC(=O)NCc1cc(F)cc(F)c1
InChIInChI=1S/C16H24F2N4O/c1-12(11-22-5-3-21(2)4-6-22)20-16(23)19-10-13-7-14(17)9-15(18)8-13/h7-9,12H,3-6,10-11H2,1-2H3,(H2,19,20,23)
InChIKeyLZSWJDGMCDFUHX-UHFFFAOYSA-N
MW326.39 g/mol
LogP1.40
Rot. Bonds5

About 1-[(3,5-difluorophenyl)methyl]-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea

1-[(3,5-difluorophenyl)methyl]-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea (PubChem CID 75369977) has the molecular formula C16H24F2N4O and a molecular weight of 326.39 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea
PubChem CID75369977
Molecular FormulaC16H24F2N4O
Molecular Weight326.39 g/mol
Exact Mass326.19
IUPAC Name1-[(3,5-difluorophenyl)methyl]-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea
SMILESCC(CN1CCN(C)CC1)NC(=O)NCc1cc(F)cc(F)c1
InChIInChI=1S/C16H24F2N4O/c1-12(11-22-5-3-21(2)4-6-22)20-16(23)19-10-13-7-14(17)9-15(18)8-13/h7-9,12H,3-6,10-11H2,1-2H3,(H2,19,20,23)
InChIKeyLZSWJDGMCDFUHX-UHFFFAOYSA-N
XLogP1.40
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea (CID 75369977) is 1-[(3,5-difluorophenyl)methyl]-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea is CC(CN1CCN(C)CC1)NC(=O)NCc1cc(F)cc(F)c1.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea?
The InChIKey is LZSWJDGMCDFUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N4O/c1-12(11-22-5-3-21(2)4-6-22)20-16(23)19-10-13-7-14(17)9-15(18)8-13/h7-9,12H,3-6,10-11H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea?
1-[(3,5-difluorophenyl)methyl]-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea has a molecular weight of 326.39 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea is sourced from PubChem (CID 75369977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).