3-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2,5-difluorobenzamide

C14H20F2N4O — CID 107121092

IUPAC3-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2,5-difluorobenzamide
SMILESCN1CCN(C)C(CNC(=O)c2cc(F)cc(N)c2F)C1
InChIInChI=1S/C14H20F2N4O/c1-19-3-4-20(2)10(8-19)7-18-14(21)11-5-9(15)6-12(17)13(11)16/h5-6,10H,3-4,7-8,17H2,1-2H3,(H,18,21)
InChIKeyZZBGEINOSOIUHK-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.52
Rot. Bonds3

About 3-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2,5-difluorobenzamide

3-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2,5-difluorobenzamide (PubChem CID 107121092) has the molecular formula C14H20F2N4O and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2,5-difluorobenzamide.

Molecular Properties

Compound Name3-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2,5-difluorobenzamide
PubChem CID107121092
Molecular FormulaC14H20F2N4O
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name3-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2,5-difluorobenzamide
SMILESCN1CCN(C)C(CNC(=O)c2cc(F)cc(N)c2F)C1
InChIInChI=1S/C14H20F2N4O/c1-19-3-4-20(2)10(8-19)7-18-14(21)11-5-9(15)6-12(17)13(11)16/h5-6,10H,3-4,7-8,17H2,1-2H3,(H,18,21)
InChIKeyZZBGEINOSOIUHK-UHFFFAOYSA-N
XLogP0.52
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-4,5-difluorobenzamide
CID 63884569
2-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-methylbenzamide
CID 63897503
2-amino-5-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzamide
CID 63897211
4-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzamide
CID 63884571
3-amino-2,5-difluoro-N-[(3-hydroxycyclopentyl)methyl]benzamide
CID 106118728
3-amino-2,5-difluoro-N-(1-methylpiperidin-3-yl)benzamide
CID 107120812
3-amino-2,5-difluoro-N-(oxolan-3-ylmethyl)benzamide
CID 107120671
N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-fluoro-6-hydroxybenzamide
CID 104917543
3-amino-2,5-difluoro-N-[(2-hydroxycyclohexyl)methyl]benzamide
CID 107121147
2-[(1,4-dimethylpiperazin-2-yl)methylamino]-5-fluorobenzoic acid
CID 63898073
4-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-methoxybenzamide
CID 104782948
N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-hydroxy-2-methylbenzamide
CID 82829349

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2,5-difluorobenzamide?
The IUPAC name of 3-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2,5-difluorobenzamide (CID 107121092) is 3-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2,5-difluorobenzamide.
What is the SMILES notation for 3-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2,5-difluorobenzamide?
The canonical SMILES for 3-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2,5-difluorobenzamide is CN1CCN(C)C(CNC(=O)c2cc(F)cc(N)c2F)C1.
What is the InChIKey of 3-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2,5-difluorobenzamide?
The InChIKey is ZZBGEINOSOIUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N4O/c1-19-3-4-20(2)10(8-19)7-18-14(21)11-5-9(15)6-12(17)13(11)16/h5-6,10H,3-4,7-8,17H2,1-2H3,(H,18,21).
What are the key properties of 3-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2,5-difluorobenzamide?
3-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2,5-difluorobenzamide has a molecular weight of 298.34 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2,5-difluorobenzamide is sourced from PubChem (CID 107121092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).