4-[2-[[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]phenoxy]benzamide

C26H29FN4O2 — CID 135215119

IUPAC4-[2-[[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]phenoxy]benzamide
SMILESCN1CCN(Cc2cc(F)cc(NCc3ccccc3Oc3ccc(C(N)=O)cc3)c2)CC1
InChIInChI=1S/C26H29FN4O2/c1-30-10-12-31(13-11-30)18-19-14-22(27)16-23(15-19)29-17-21-4-2-3-5-25(21)33-24-8-6-20(7-9-24)26(28)32/h2-9,14-16,29H,10-13,17-18H2,1H3,(H2,28,32)
InChIKeyXHJUODZKWWXABF-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.08
Rot. Bonds8

About 4-[2-[[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]phenoxy]benzamide

4-[2-[[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]phenoxy]benzamide (PubChem CID 135215119) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 4-[2-[[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]phenoxy]benzamide.

Molecular Properties

Compound Name4-[2-[[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]phenoxy]benzamide
PubChem CID135215119
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name4-[2-[[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]phenoxy]benzamide
SMILESCN1CCN(Cc2cc(F)cc(NCc3ccccc3Oc3ccc(C(N)=O)cc3)c2)CC1
InChIInChI=1S/C26H29FN4O2/c1-30-10-12-31(13-11-30)18-19-14-22(27)16-23(15-19)29-17-21-4-2-3-5-25(21)33-24-8-6-20(7-9-24)26(28)32/h2-9,14-16,29H,10-13,17-18H2,1H3,(H2,28,32)
InChIKeyXHJUODZKWWXABF-UHFFFAOYSA-N
XLogP4.08
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]phenoxy]benzamide?
The IUPAC name of 4-[2-[[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]phenoxy]benzamide (CID 135215119) is 4-[2-[[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]phenoxy]benzamide.
What is the SMILES notation for 4-[2-[[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]phenoxy]benzamide?
The canonical SMILES for 4-[2-[[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]phenoxy]benzamide is CN1CCN(Cc2cc(F)cc(NCc3ccccc3Oc3ccc(C(N)=O)cc3)c2)CC1.
What is the InChIKey of 4-[2-[[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]phenoxy]benzamide?
The InChIKey is XHJUODZKWWXABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-30-10-12-31(13-11-30)18-19-14-22(27)16-23(15-19)29-17-21-4-2-3-5-25(21)33-24-8-6-20(7-9-24)26(28)32/h2-9,14-16,29H,10-13,17-18H2,1H3,(H2,28,32).
What are the key properties of 4-[2-[[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]phenoxy]benzamide?
4-[2-[[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]phenoxy]benzamide has a molecular weight of 448.54 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-fluoro-5-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]phenoxy]benzamide is sourced from PubChem (CID 135215119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).