3-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,6-difluorobenzamide

C14H19F2N3O — CID 79772808

IUPAC3-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,6-difluorobenzamide
SMILESCCN1CCC(CNC(=O)c2c(F)ccc(N)c2F)C1
InChIInChI=1S/C14H19F2N3O/c1-2-19-6-5-9(8-19)7-18-14(20)12-10(15)3-4-11(17)13(12)16/h3-4,9H,2,5-8,17H2,1H3,(H,18,20)
InChIKeyXGBJMHBDOUQQKU-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.62
Rot. Bonds4

About 3-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,6-difluorobenzamide

3-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,6-difluorobenzamide (PubChem CID 79772808) has the molecular formula C14H19F2N3O and a molecular weight of 283.32 g/mol. Its IUPAC name is 3-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,6-difluorobenzamide.

Molecular Properties

Compound Name3-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,6-difluorobenzamide
PubChem CID79772808
Molecular FormulaC14H19F2N3O
Molecular Weight283.32 g/mol
Exact Mass283.15
IUPAC Name3-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,6-difluorobenzamide
SMILESCCN1CCC(CNC(=O)c2c(F)ccc(N)c2F)C1
InChIInChI=1S/C14H19F2N3O/c1-2-19-6-5-9(8-19)7-18-14(20)12-10(15)3-4-11(17)13(12)16/h3-4,9H,2,5-8,17H2,1H3,(H,18,20)
InChIKeyXGBJMHBDOUQQKU-UHFFFAOYSA-N
XLogP1.62
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2,6-difluorobenzamide
CID 79758259
3-amino-N-(cyclohexylmethyl)-2,6-difluorobenzamide
CID 79773789
3-amino-2,6-difluoro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzamide
CID 79772907
3-amino-2,6-difluoro-N-(oxan-3-ylmethyl)benzamide
CID 79773802
3-amino-5-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzamide
CID 107872280
3-amino-2,6-difluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 79772902
3-amino-2,6-difluoro-N-[(2-hydroxycyclohexyl)methyl]benzamide
CID 79773461
2-amino-N-[(1-ethylpiperidin-4-yl)methyl]-5-hydroxybenzamide
CID 107075001
2-(ethylamino)-N-[(1-ethylpyrrolidin-3-yl)methyl]benzamide
CID 62180742
4-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide
CID 54927297
3-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-1H-pyrazole-5-carboxamide
CID 64525612
4-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-1,2,5-oxadiazole-3-carboxamide
CID 62688692

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,6-difluorobenzamide?
The IUPAC name of 3-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,6-difluorobenzamide (CID 79772808) is 3-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,6-difluorobenzamide.
What is the SMILES notation for 3-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,6-difluorobenzamide?
The canonical SMILES for 3-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,6-difluorobenzamide is CCN1CCC(CNC(=O)c2c(F)ccc(N)c2F)C1.
What is the InChIKey of 3-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,6-difluorobenzamide?
The InChIKey is XGBJMHBDOUQQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O/c1-2-19-6-5-9(8-19)7-18-14(20)12-10(15)3-4-11(17)13(12)16/h3-4,9H,2,5-8,17H2,1H3,(H,18,20).
What are the key properties of 3-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,6-difluorobenzamide?
3-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,6-difluorobenzamide has a molecular weight of 283.32 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,6-difluorobenzamide is sourced from PubChem (CID 79772808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).