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

C13H20ClFN4O — CID 103552879

IUPAC2-(4,6-diamino-3-chloro-N-ethyl-2-fluoroanilino)-N-propan-2-ylacetamide
SMILESCCN(CC(=O)NC(C)C)c1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C13H20ClFN4O/c1-4-19(6-10(20)18-7(2)3)13-9(17)5-8(16)11(14)12(13)15/h5,7H,4,6,16-17H2,1-3H3,(H,18,20)
InChIKeyXIHUUPDJPOJZSB-UHFFFAOYSA-N
MW302.78 g/mol
LogP1.99
Rot. Bonds5

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

2-(4,6-diamino-3-chloro-N-ethyl-2-fluoroanilino)-N-propan-2-ylacetamide (PubChem CID 103552879) has the molecular formula C13H20ClFN4O and a molecular weight of 302.78 g/mol. Its IUPAC name is 2-(4,6-diamino-3-chloro-N-ethyl-2-fluoroanilino)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(4,6-diamino-3-chloro-N-ethyl-2-fluoroanilino)-N-propan-2-ylacetamide
PubChem CID103552879
Molecular FormulaC13H20ClFN4O
Molecular Weight302.78 g/mol
Exact Mass302.13
IUPAC Name2-(4,6-diamino-3-chloro-N-ethyl-2-fluoroanilino)-N-propan-2-ylacetamide
SMILESCCN(CC(=O)NC(C)C)c1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C13H20ClFN4O/c1-4-19(6-10(20)18-7(2)3)13-9(17)5-8(16)11(14)12(13)15/h5,7H,4,6,16-17H2,1-3H3,(H,18,20)
InChIKeyXIHUUPDJPOJZSB-UHFFFAOYSA-N
XLogP1.99
TPSA84.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 51.99
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

2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide
CID 103552909
2-(2-amino-6-chloro-N-ethylanilino)-N-propan-2-ylacetamide
CID 54986290
2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-methylacetamide
CID 103552661
2-[N-ethyl-2,6-difluoro-4-(methylaminomethyl)anilino]-N-propan-2-ylacetamide
CID 63076971
3-amino-4,5-dichloro-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 61116726
2-(4-acetyl-3-amino-N-ethylanilino)-N-propan-2-ylacetamide
CID 104528602
2-[(3-amino-5-bromo-4-pyridinyl)-ethylamino]-N-propan-2-ylacetamide
CID 103517906
2-(4,6-diamino-N-butyl-3-chloro-2-fluoroanilino)acetamide
CID 103552916
5-chloro-1-N-ethyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine
CID 103552641
2-[4-(aminomethyl)-N-ethyl-3-fluoroanilino]-N-propan-2-ylacetamide
CID 115366775
2-(3-chloro-N-ethyl-4-formylanilino)-N-propan-2-ylacetamide
CID 114064086
2-[2-(aminomethyl)-5-chloro-N-ethylanilino]-N-propan-2-ylacetamide
CID 63081108

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diamino-3-chloro-N-ethyl-2-fluoroanilino)-N-propan-2-ylacetamide?
The IUPAC name of 2-(4,6-diamino-3-chloro-N-ethyl-2-fluoroanilino)-N-propan-2-ylacetamide (CID 103552879) is 2-(4,6-diamino-3-chloro-N-ethyl-2-fluoroanilino)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(4,6-diamino-3-chloro-N-ethyl-2-fluoroanilino)-N-propan-2-ylacetamide?
The canonical SMILES for 2-(4,6-diamino-3-chloro-N-ethyl-2-fluoroanilino)-N-propan-2-ylacetamide is CCN(CC(=O)NC(C)C)c1c(N)cc(N)c(Cl)c1F.
What is the InChIKey of 2-(4,6-diamino-3-chloro-N-ethyl-2-fluoroanilino)-N-propan-2-ylacetamide?
The InChIKey is XIHUUPDJPOJZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN4O/c1-4-19(6-10(20)18-7(2)3)13-9(17)5-8(16)11(14)12(13)15/h5,7H,4,6,16-17H2,1-3H3,(H,18,20).
What are the key properties of 2-(4,6-diamino-3-chloro-N-ethyl-2-fluoroanilino)-N-propan-2-ylacetamide?
2-(4,6-diamino-3-chloro-N-ethyl-2-fluoroanilino)-N-propan-2-ylacetamide has a molecular weight of 302.78 g/mol, XLogP of 1.99, 5 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-N-ethyl-2-fluoroanilino)-N-propan-2-ylacetamide is sourced from PubChem (CID 103552879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).