3-[[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]amino]-N-methylbenzamide

C17H17ClFN3O2 — CID 51243989

IUPAC3-[[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC(C)C(=O)Nc2ccc(Cl)cc2F)c1
InChIInChI=1S/C17H17ClFN3O2/c1-10(16(23)22-15-7-6-12(18)9-14(15)19)21-13-5-3-4-11(8-13)17(24)20-2/h3-10,21H,1-2H3,(H,20,24)(H,22,23)
InChIKeyAIWZHNHAPGUHSN-UHFFFAOYSA-N
MW349.79 g/mol
LogP3.28
Rot. Bonds5

About 3-[[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]amino]-N-methylbenzamide

3-[[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]amino]-N-methylbenzamide (PubChem CID 51243989) has the molecular formula C17H17ClFN3O2 and a molecular weight of 349.79 g/mol. Its IUPAC name is 3-[[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]amino]-N-methylbenzamide
PubChem CID51243989
Molecular FormulaC17H17ClFN3O2
Molecular Weight349.79 g/mol
Exact Mass349.10
IUPAC Name3-[[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC(C)C(=O)Nc2ccc(Cl)cc2F)c1
InChIInChI=1S/C17H17ClFN3O2/c1-10(16(23)22-15-7-6-12(18)9-14(15)19)21-13-5-3-4-11(8-13)17(24)20-2/h3-10,21H,1-2H3,(H,20,24)(H,22,23)
InChIKeyAIWZHNHAPGUHSN-UHFFFAOYSA-N
XLogP3.28
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[1-(3-chloroanilino)-1-oxopropan-2-yl]amino]-N-methylbenzamide
CID 51167571
3-[[1-(2-methoxyanilino)-1-oxopropan-2-yl]amino]-N-methylbenzamide
CID 17485799
3-[2-(3-iodoanilino)propanoylamino]-N-methylbenzamide
CID 112811069
3-[1-(2,4-dichlorophenyl)ethylamino]-N-methylbenzamide
CID 43100379
N-(4-chloro-2-fluorophenyl)-2-[3-(difluoromethoxy)-4-methoxyanilino]propanamide
CID 24652325
(2S)-N-(4-chloro-2-fluorophenyl)-2-phenylpropanamide
CID 896234
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-iodoanilino)propanamide
CID 55430490
N-(4-chloro-2-fluorophenyl)-2-(4-piperidin-1-ylanilino)propanamide
CID 45355486
3-(2-chloropropanoylamino)-N-methylbenzamide
CID 43244627
N-methyl-3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]benzamide
CID 47120773
2-(3-ethylanilino)-N-(2-fluoro-4-methylphenyl)propanamide
CID 78841829
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
CID 55418395

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]amino]-N-methylbenzamide (CID 51243989) is 3-[[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]amino]-N-methylbenzamide is CNC(=O)c1cccc(NC(C)C(=O)Nc2ccc(Cl)cc2F)c1.
What is the InChIKey of 3-[[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]amino]-N-methylbenzamide?
The InChIKey is AIWZHNHAPGUHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O2/c1-10(16(23)22-15-7-6-12(18)9-14(15)19)21-13-5-3-4-11(8-13)17(24)20-2/h3-10,21H,1-2H3,(H,20,24)(H,22,23).
What are the key properties of 3-[[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]amino]-N-methylbenzamide?
3-[[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]amino]-N-methylbenzamide has a molecular weight of 349.79 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 51243989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).