3-fluoro-4-[(3-methylpiperazin-1-yl)methyl]benzamide

C13H18FN3O — CID 65449051

IUPAC3-fluoro-4-[(3-methylpiperazin-1-yl)methyl]benzamide
SMILESCC1CN(Cc2ccc(C(N)=O)cc2F)CCN1
InChIInChI=1S/C13H18FN3O/c1-9-7-17(5-4-16-9)8-11-3-2-10(13(15)18)6-12(11)14/h2-3,6,9,16H,4-5,7-8H2,1H3,(H2,15,18)
InChIKeySCIPNJSRTGTYDN-UHFFFAOYSA-N
MW251.30 g/mol
LogP0.72
Rot. Bonds3

About 3-fluoro-4-[(3-methylpiperazin-1-yl)methyl]benzamide

3-fluoro-4-[(3-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 65449051) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-fluoro-4-[(3-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-[(3-methylpiperazin-1-yl)methyl]benzamide
PubChem CID65449051
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name3-fluoro-4-[(3-methylpiperazin-1-yl)methyl]benzamide
SMILESCC1CN(Cc2ccc(C(N)=O)cc2F)CCN1
InChIInChI=1S/C13H18FN3O/c1-9-7-17(5-4-16-9)8-11-3-2-10(13(15)18)6-12(11)14/h2-3,6,9,16H,4-5,7-8H2,1H3,(H2,15,18)
InChIKeySCIPNJSRTGTYDN-UHFFFAOYSA-N
XLogP0.72
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 114681500
3-fluoro-4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzamide
CID 79031716
3-fluoro-4-[(3-piperazin-1-ylazetidin-1-yl)methyl]benzamide
CID 66196185
4-[[(3R)-3-aminopiperidin-1-yl]methyl]-3-fluorobenzamide
CID 102985021
(3R)-1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine
CID 96916148
methyl 3-bromo-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzoate
CID 86317568
4-fluoro-3-(piperazin-1-ylmethyl)benzamide
CID 24701378
1-[(2-fluoro-5-methylphenyl)methyl]-3-methylpiperazine
CID 83811097
4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid
CID 63619867
(3R)-1-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 120845594
3-fluoro-4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzamide
CID 62274944
(3S)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperazine
CID 103947576

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(3-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of 3-fluoro-4-[(3-methylpiperazin-1-yl)methyl]benzamide (CID 65449051) is 3-fluoro-4-[(3-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for 3-fluoro-4-[(3-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for 3-fluoro-4-[(3-methylpiperazin-1-yl)methyl]benzamide is CC1CN(Cc2ccc(C(N)=O)cc2F)CCN1.
What is the InChIKey of 3-fluoro-4-[(3-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is SCIPNJSRTGTYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O/c1-9-7-17(5-4-16-9)8-11-3-2-10(13(15)18)6-12(11)14/h2-3,6,9,16H,4-5,7-8H2,1H3,(H2,15,18).
What are the key properties of 3-fluoro-4-[(3-methylpiperazin-1-yl)methyl]benzamide?
3-fluoro-4-[(3-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 251.30 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(3-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 65449051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).