3-amino-N-[2-(ethylamino)-2-oxoethyl]-5-fluoro-N,4-dimethylbenzamide

C13H18FN3O2 — CID 61116787

IUPAC3-amino-N-[2-(ethylamino)-2-oxoethyl]-5-fluoro-N,4-dimethylbenzamide
SMILESCCNC(=O)CN(C)C(=O)c1cc(N)c(C)c(F)c1
InChIInChI=1S/C13H18FN3O2/c1-4-16-12(18)7-17(3)13(19)9-5-10(14)8(2)11(15)6-9/h5-6H,4,7,15H2,1-3H3,(H,16,18)
InChIKeyHEUATSBLKGZXRG-UHFFFAOYSA-N
MW267.30 g/mol
LogP0.92
Rot. Bonds4

About 3-amino-N-[2-(ethylamino)-2-oxoethyl]-5-fluoro-N,4-dimethylbenzamide

3-amino-N-[2-(ethylamino)-2-oxoethyl]-5-fluoro-N,4-dimethylbenzamide (PubChem CID 61116787) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-amino-N-[2-(ethylamino)-2-oxoethyl]-5-fluoro-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-amino-N-[2-(ethylamino)-2-oxoethyl]-5-fluoro-N,4-dimethylbenzamide
PubChem CID61116787
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name3-amino-N-[2-(ethylamino)-2-oxoethyl]-5-fluoro-N,4-dimethylbenzamide
SMILESCCNC(=O)CN(C)C(=O)c1cc(N)c(C)c(F)c1
InChIInChI=1S/C13H18FN3O2/c1-4-16-12(18)7-17(3)13(19)9-5-10(14)8(2)11(15)6-9/h5-6H,4,7,15H2,1-3H3,(H,16,18)
InChIKeyHEUATSBLKGZXRG-UHFFFAOYSA-N
XLogP0.92
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 50.92
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-5-fluoro-N-(2-hydroxyethyl)-N,4-dimethylbenzamide
CID 60862359
N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-N,3-dimethylbenzamide
CID 55218765
3-amino-5-fluoro-N-[(2-hydroxyphenyl)methyl]-N,4-dimethylbenzamide
CID 61116652
3-amino-5-fluoro-N,4-dimethyl-N-pentan-3-ylbenzamide
CID 60861699
3-amino-5-fluoro-N,4-dimethyl-N-(3-methylsulfanylpropyl)benzamide
CID 114236428
3-amino-N-ethyl-5-fluoro-4-methyl-N-propylbenzamide
CID 54927290
3-amino-N-[2-(ethylamino)-2-oxoethyl]-2,5-difluoro-N-methylbenzamide
CID 107120734
3-amino-5-fluoro-N-[(1-hydroxycyclopentyl)methyl]-N,4-dimethylbenzamide
CID 114946695
3-amino-5-fluoro-4-methyl-N-propylbenzamide
CID 60861174
3-amino-5-fluoro-N,4-dimethyl-N-(oxan-4-ylmethyl)benzamide
CID 63727256
3,4,5-trifluoro-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 63188876
N-[2-(tert-butylamino)-2-oxoethyl]-3,4,5-trifluoro-N-methylbenzamide
CID 63188877

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(ethylamino)-2-oxoethyl]-5-fluoro-N,4-dimethylbenzamide?
The IUPAC name of 3-amino-N-[2-(ethylamino)-2-oxoethyl]-5-fluoro-N,4-dimethylbenzamide (CID 61116787) is 3-amino-N-[2-(ethylamino)-2-oxoethyl]-5-fluoro-N,4-dimethylbenzamide.
What is the SMILES notation for 3-amino-N-[2-(ethylamino)-2-oxoethyl]-5-fluoro-N,4-dimethylbenzamide?
The canonical SMILES for 3-amino-N-[2-(ethylamino)-2-oxoethyl]-5-fluoro-N,4-dimethylbenzamide is CCNC(=O)CN(C)C(=O)c1cc(N)c(C)c(F)c1.
What is the InChIKey of 3-amino-N-[2-(ethylamino)-2-oxoethyl]-5-fluoro-N,4-dimethylbenzamide?
The InChIKey is HEUATSBLKGZXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-4-16-12(18)7-17(3)13(19)9-5-10(14)8(2)11(15)6-9/h5-6H,4,7,15H2,1-3H3,(H,16,18).
What are the key properties of 3-amino-N-[2-(ethylamino)-2-oxoethyl]-5-fluoro-N,4-dimethylbenzamide?
3-amino-N-[2-(ethylamino)-2-oxoethyl]-5-fluoro-N,4-dimethylbenzamide has a molecular weight of 267.30 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(ethylamino)-2-oxoethyl]-5-fluoro-N,4-dimethylbenzamide is sourced from PubChem (CID 61116787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).