3-fluoro-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N,4-dimethylbenzamide

C17H26FN3O2 — CID 111695311

IUPAC3-fluoro-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(C)CC(O)CN2CCN(C)CC2)cc1F
InChIInChI=1S/C17H26FN3O2/c1-13-4-5-14(10-16(13)18)17(23)20(3)11-15(22)12-21-8-6-19(2)7-9-21/h4-5,10,15,22H,6-9,11-12H2,1-3H3
InChIKeyUNZHNGZEDYQNRN-UHFFFAOYSA-N
MW323.41 g/mol
LogP0.81
Rot. Bonds5

About 3-fluoro-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N,4-dimethylbenzamide

3-fluoro-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N,4-dimethylbenzamide (PubChem CID 111695311) has the molecular formula C17H26FN3O2 and a molecular weight of 323.41 g/mol. Its IUPAC name is 3-fluoro-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N,4-dimethylbenzamide
PubChem CID111695311
Molecular FormulaC17H26FN3O2
Molecular Weight323.41 g/mol
Exact Mass323.20
IUPAC Name3-fluoro-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(C)CC(O)CN2CCN(C)CC2)cc1F
InChIInChI=1S/C17H26FN3O2/c1-13-4-5-14(10-16(13)18)17(23)20(3)11-15(22)12-21-8-6-19(2)7-9-21/h4-5,10,15,22H,6-9,11-12H2,1-3H3
InChIKeyUNZHNGZEDYQNRN-UHFFFAOYSA-N
XLogP0.81
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N,4-dimethylbenzamide?
The IUPAC name of 3-fluoro-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N,4-dimethylbenzamide (CID 111695311) is 3-fluoro-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-fluoro-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N,4-dimethylbenzamide?
The canonical SMILES for 3-fluoro-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N,4-dimethylbenzamide is Cc1ccc(C(=O)N(C)CC(O)CN2CCN(C)CC2)cc1F.
What is the InChIKey of 3-fluoro-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N,4-dimethylbenzamide?
The InChIKey is UNZHNGZEDYQNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O2/c1-13-4-5-14(10-16(13)18)17(23)20(3)11-15(22)12-21-8-6-19(2)7-9-21/h4-5,10,15,22H,6-9,11-12H2,1-3H3.
What are the key properties of 3-fluoro-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N,4-dimethylbenzamide?
3-fluoro-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N,4-dimethylbenzamide has a molecular weight of 323.41 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N,4-dimethylbenzamide is sourced from PubChem (CID 111695311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).