2-[[2-(3-amino-4-fluoroanilino)-2-oxoethyl]-methylamino]-N-methylacetamide

C12H17FN4O2 — CID 43374534

IUPAC2-[[2-(3-amino-4-fluoroanilino)-2-oxoethyl]-methylamino]-N-methylacetamide
SMILESCNC(=O)CN(C)CC(=O)Nc1ccc(F)c(N)c1
InChIInChI=1S/C12H17FN4O2/c1-15-11(18)6-17(2)7-12(19)16-8-3-4-9(13)10(14)5-8/h3-5H,6-7,14H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyNMURRPQMGQRSMJ-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.02
Rot. Bonds5

About 2-[[2-(3-amino-4-fluoroanilino)-2-oxoethyl]-methylamino]-N-methylacetamide

2-[[2-(3-amino-4-fluoroanilino)-2-oxoethyl]-methylamino]-N-methylacetamide (PubChem CID 43374534) has the molecular formula C12H17FN4O2 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-[[2-(3-amino-4-fluoroanilino)-2-oxoethyl]-methylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[2-(3-amino-4-fluoroanilino)-2-oxoethyl]-methylamino]-N-methylacetamide
PubChem CID43374534
Molecular FormulaC12H17FN4O2
Molecular Weight268.29 g/mol
Exact Mass268.13
IUPAC Name2-[[2-(3-amino-4-fluoroanilino)-2-oxoethyl]-methylamino]-N-methylacetamide
SMILESCNC(=O)CN(C)CC(=O)Nc1ccc(F)c(N)c1
InChIInChI=1S/C12H17FN4O2/c1-15-11(18)6-17(2)7-12(19)16-8-3-4-9(13)10(14)5-8/h3-5H,6-7,14H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyNMURRPQMGQRSMJ-UHFFFAOYSA-N
XLogP0.02
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-fluorophenyl)-2-[methyl(2-methylbutyl)amino]acetamide
CID 43295418
N-(3-amino-4-fluorophenyl)-2-(dibutylamino)acetamide
CID 28982408
N-(3-amino-4-fluorophenyl)-3-[butyl(methyl)amino]propanamide
CID 18071143
N-(3-amino-4-fluorophenyl)-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]acetamide
CID 79304499
2-[[2-(3,4-difluoroanilino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8729092
N-(3-amino-4-fluorophenyl)-4-[2-(dimethylamino)ethyl-methylamino]butanamide
CID 63695284
N-(3-amino-4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]butanamide
CID 54879526
2-[[2-(2-aminoanilino)-2-oxoethyl]-methylamino]-N-methylacetamide
CID 43374525
N-(3-amino-4-fluorophenyl)-2-[1-cyanopropan-2-yl(methyl)amino]acetamide
CID 63225825
N-(3-amino-4-fluorophenyl)-2-[cyclopentyl(ethyl)amino]acetamide
CID 43540705
N-(3-amino-4-fluorophenyl)-3-[2-ethoxyethyl(methyl)amino]propanamide
CID 81053508
N-(3-amino-4-chlorophenyl)-2-[ethyl(methyl)amino]acetamide
CID 43263033

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-amino-4-fluoroanilino)-2-oxoethyl]-methylamino]-N-methylacetamide?
The IUPAC name of 2-[[2-(3-amino-4-fluoroanilino)-2-oxoethyl]-methylamino]-N-methylacetamide (CID 43374534) is 2-[[2-(3-amino-4-fluoroanilino)-2-oxoethyl]-methylamino]-N-methylacetamide.
What is the SMILES notation for 2-[[2-(3-amino-4-fluoroanilino)-2-oxoethyl]-methylamino]-N-methylacetamide?
The canonical SMILES for 2-[[2-(3-amino-4-fluoroanilino)-2-oxoethyl]-methylamino]-N-methylacetamide is CNC(=O)CN(C)CC(=O)Nc1ccc(F)c(N)c1.
What is the InChIKey of 2-[[2-(3-amino-4-fluoroanilino)-2-oxoethyl]-methylamino]-N-methylacetamide?
The InChIKey is NMURRPQMGQRSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN4O2/c1-15-11(18)6-17(2)7-12(19)16-8-3-4-9(13)10(14)5-8/h3-5H,6-7,14H2,1-2H3,(H,15,18)(H,16,19).
What are the key properties of 2-[[2-(3-amino-4-fluoroanilino)-2-oxoethyl]-methylamino]-N-methylacetamide?
2-[[2-(3-amino-4-fluoroanilino)-2-oxoethyl]-methylamino]-N-methylacetamide has a molecular weight of 268.29 g/mol, XLogP of 0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-amino-4-fluoroanilino)-2-oxoethyl]-methylamino]-N-methylacetamide is sourced from PubChem (CID 43374534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).