4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-3-fluorobenzamide

C12H16FN3O2 — CID 43566993

IUPAC4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-3-fluorobenzamide
SMILESCCNC(=O)CNCc1ccc(C(N)=O)cc1F
InChIInChI=1S/C12H16FN3O2/c1-2-16-11(17)7-15-6-9-4-3-8(12(14)18)5-10(9)13/h3-5,15H,2,6-7H2,1H3,(H2,14,18)(H,16,17)
InChIKeyRGSSUXUCVOIYEJ-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.15
Rot. Bonds6

About 4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-3-fluorobenzamide

4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-3-fluorobenzamide (PubChem CID 43566993) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-3-fluorobenzamide
PubChem CID43566993
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-3-fluorobenzamide
SMILESCCNC(=O)CNCc1ccc(C(N)=O)cc1F
InChIInChI=1S/C12H16FN3O2/c1-2-16-11(17)7-15-6-9-4-3-8(12(14)18)5-10(9)13/h3-5,15H,2,6-7H2,1H3,(H2,14,18)(H,16,17)
InChIKeyRGSSUXUCVOIYEJ-UHFFFAOYSA-N
XLogP0.15
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[[[2-oxo-2-(propylamino)ethyl]amino]methyl]benzamide
CID 43567385
2-[(4-cyano-2-fluorophenyl)methylamino]-N-ethylacetamide
CID 43567000
3-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]benzamide
CID 43566996
3-fluoro-4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]benzamide
CID 79552109
N-ethyl-2-[(2-fluoro-5-methylphenyl)methylamino]acetamide
CID 115632183
4-[[3-(dimethylamino)propylamino]methyl]-3-fluorobenzamide
CID 28583705
4-fluoro-3-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzamide
CID 43567882
3-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzamide
CID 79357949
4-[(tert-butylamino)methyl]-3-fluorobenzamide
CID 28586612
3-fluoro-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]benzamide
CID 114515450
2-[(2,4-dichlorophenyl)methylamino]-N-ethylacetamide
CID 43399947
4-[(2-cyclopropylpropylamino)methyl]-3-fluorobenzamide
CID 113475198

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-3-fluorobenzamide?
The IUPAC name of 4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-3-fluorobenzamide (CID 43566993) is 4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-3-fluorobenzamide.
What is the SMILES notation for 4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-3-fluorobenzamide?
The canonical SMILES for 4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-3-fluorobenzamide is CCNC(=O)CNCc1ccc(C(N)=O)cc1F.
What is the InChIKey of 4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-3-fluorobenzamide?
The InChIKey is RGSSUXUCVOIYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-2-16-11(17)7-15-6-9-4-3-8(12(14)18)5-10(9)13/h3-5,15H,2,6-7H2,1H3,(H2,14,18)(H,16,17).
What are the key properties of 4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-3-fluorobenzamide?
4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-3-fluorobenzamide has a molecular weight of 253.28 g/mol, XLogP of 0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-3-fluorobenzamide is sourced from PubChem (CID 43566993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).