2-(4,6-diamino-3-chloro-2-fluoroanilino)-N-ethyl-N-methylpropanamide

C12H18ClFN4O — CID 103553561

IUPAC2-(4,6-diamino-3-chloro-2-fluoroanilino)-N-ethyl-N-methylpropanamide
SMILESCCN(C)C(=O)C(C)Nc1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C12H18ClFN4O/c1-4-18(3)12(19)6(2)17-11-8(16)5-7(15)9(13)10(11)14/h5-6,17H,4,15-16H2,1-3H3
InChIKeyRDMRKRCYQODVCE-UHFFFAOYSA-N
MW288.75 g/mol
LogP1.92
Rot. Bonds4

About 2-(4,6-diamino-3-chloro-2-fluoroanilino)-N-ethyl-N-methylpropanamide

2-(4,6-diamino-3-chloro-2-fluoroanilino)-N-ethyl-N-methylpropanamide (PubChem CID 103553561) has the molecular formula C12H18ClFN4O and a molecular weight of 288.75 g/mol. Its IUPAC name is 2-(4,6-diamino-3-chloro-2-fluoroanilino)-N-ethyl-N-methylpropanamide.

Molecular Properties

Compound Name2-(4,6-diamino-3-chloro-2-fluoroanilino)-N-ethyl-N-methylpropanamide
PubChem CID103553561
Molecular FormulaC12H18ClFN4O
Molecular Weight288.75 g/mol
Exact Mass288.12
IUPAC Name2-(4,6-diamino-3-chloro-2-fluoroanilino)-N-ethyl-N-methylpropanamide
SMILESCCN(C)C(=O)C(C)Nc1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C12H18ClFN4O/c1-4-18(3)12(19)6(2)17-11-8(16)5-7(15)9(13)10(11)14/h5-6,17H,4,15-16H2,1-3H3
InChIKeyRDMRKRCYQODVCE-UHFFFAOYSA-N
XLogP1.92
TPSA84.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 51.92
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

5-amino-3-chloro-2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]benzamide
CID 107196988
4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3,5-difluorobenzoic acid
CID 103110886
3-(4,6-diamino-3-chloro-2-fluoroanilino)butan-1-ol
CID 103553394
2-[(3-amino-5-chloro-2-pyridinyl)amino]-N-ethyl-N-methylpropanamide
CID 103106676
2-(2-amino-5-bromo-4-fluoroanilino)-N-ethyl-N-methylpropanamide
CID 103106654
3-amino-N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2,5-difluorobenzamide
CID 107121548
5-chloro-1-N-[2-[ethyl(methyl)amino]ethyl]-6-fluorobenzene-1,2,4-triamine
CID 103553047
2-(4,6-diamino-3-chloro-N-ethyl-2-fluoroanilino)-N-propan-2-ylacetamide
CID 103552879
3-[2-(4,6-diamino-3-chloro-2-fluoroanilino)ethyl]-1,1-dimethylurea
CID 103553391
2-(2-amino-4-fluoro-5-propoxyanilino)-N-ethyl-N-methylpropanamide
CID 103106731
2-[(3-amino-1,2-thiazol-5-yl)amino]-N-ethyl-N-methylpropanamide
CID 103365954
2-[(3,5-dichloro-6-hydrazinyl-2-pyridinyl)amino]-N-ethyl-N-methylpropanamide
CID 103114114

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diamino-3-chloro-2-fluoroanilino)-N-ethyl-N-methylpropanamide?
The IUPAC name of 2-(4,6-diamino-3-chloro-2-fluoroanilino)-N-ethyl-N-methylpropanamide (CID 103553561) is 2-(4,6-diamino-3-chloro-2-fluoroanilino)-N-ethyl-N-methylpropanamide.
What is the SMILES notation for 2-(4,6-diamino-3-chloro-2-fluoroanilino)-N-ethyl-N-methylpropanamide?
The canonical SMILES for 2-(4,6-diamino-3-chloro-2-fluoroanilino)-N-ethyl-N-methylpropanamide is CCN(C)C(=O)C(C)Nc1c(N)cc(N)c(Cl)c1F.
What is the InChIKey of 2-(4,6-diamino-3-chloro-2-fluoroanilino)-N-ethyl-N-methylpropanamide?
The InChIKey is RDMRKRCYQODVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN4O/c1-4-18(3)12(19)6(2)17-11-8(16)5-7(15)9(13)10(11)14/h5-6,17H,4,15-16H2,1-3H3.
What are the key properties of 2-(4,6-diamino-3-chloro-2-fluoroanilino)-N-ethyl-N-methylpropanamide?
2-(4,6-diamino-3-chloro-2-fluoroanilino)-N-ethyl-N-methylpropanamide has a molecular weight of 288.75 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diamino-3-chloro-2-fluoroanilino)-N-ethyl-N-methylpropanamide is sourced from PubChem (CID 103553561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).