2-[(2-cyano-4-fluorophenyl)carbamoylamino]-N-ethylacetamide

C12H13FN4O2 — CID 78839111

IUPAC2-[(2-cyano-4-fluorophenyl)carbamoylamino]-N-ethylacetamide
SMILESCCNC(=O)CNC(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C12H13FN4O2/c1-2-15-11(18)7-16-12(19)17-10-4-3-9(13)5-8(10)6-14/h3-5H,2,7H2,1H3,(H,15,18)(H2,16,17,19)
InChIKeyIHKXPUYYLNJNRX-UHFFFAOYSA-N
MW264.26 g/mol
LogP0.95
Rot. Bonds4

About 2-[(2-cyano-4-fluorophenyl)carbamoylamino]-N-ethylacetamide

2-[(2-cyano-4-fluorophenyl)carbamoylamino]-N-ethylacetamide (PubChem CID 78839111) has the molecular formula C12H13FN4O2 and a molecular weight of 264.26 g/mol. Its IUPAC name is 2-[(2-cyano-4-fluorophenyl)carbamoylamino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(2-cyano-4-fluorophenyl)carbamoylamino]-N-ethylacetamide
PubChem CID78839111
Molecular FormulaC12H13FN4O2
Molecular Weight264.26 g/mol
Exact Mass264.10
IUPAC Name2-[(2-cyano-4-fluorophenyl)carbamoylamino]-N-ethylacetamide
SMILESCCNC(=O)CNC(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C12H13FN4O2/c1-2-15-11(18)7-16-12(19)17-10-4-3-9(13)5-8(10)6-14/h3-5H,2,7H2,1H3,(H,15,18)(H2,16,17,19)
InChIKeyIHKXPUYYLNJNRX-UHFFFAOYSA-N
XLogP0.95
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyano-4-fluorophenyl)propanamide
CID 79952819
1-(2-cyano-4-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115577068
1-(2-cyano-4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 78894519
3-[(2-cyano-4-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 82015353
N-(2-cyano-4-fluorophenyl)-3-propoxypropanamide
CID 82015415
(2R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]butanoic acid
CID 82016256
1-(2-cyano-4-fluorophenyl)-3-(3,3,3-trifluoropropyl)urea
CID 78894621
1-(2-cyano-4-fluorophenyl)-3-(2,4-difluorophenyl)urea
CID 115279853
3-[[(2-cyano-4-fluorophenyl)carbamoylamino]methyl]pentanoic acid
CID 82683792
1-(2-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 97025761
4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 82016044
1-(2-cyano-4-fluorophenyl)-3-(3-hydroxy-4-methylpentyl)urea
CID 111926832

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyano-4-fluorophenyl)carbamoylamino]-N-ethylacetamide?
The IUPAC name of 2-[(2-cyano-4-fluorophenyl)carbamoylamino]-N-ethylacetamide (CID 78839111) is 2-[(2-cyano-4-fluorophenyl)carbamoylamino]-N-ethylacetamide.
What is the SMILES notation for 2-[(2-cyano-4-fluorophenyl)carbamoylamino]-N-ethylacetamide?
The canonical SMILES for 2-[(2-cyano-4-fluorophenyl)carbamoylamino]-N-ethylacetamide is CCNC(=O)CNC(=O)Nc1ccc(F)cc1C#N.
What is the InChIKey of 2-[(2-cyano-4-fluorophenyl)carbamoylamino]-N-ethylacetamide?
The InChIKey is IHKXPUYYLNJNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2/c1-2-15-11(18)7-16-12(19)17-10-4-3-9(13)5-8(10)6-14/h3-5H,2,7H2,1H3,(H,15,18)(H2,16,17,19).
What are the key properties of 2-[(2-cyano-4-fluorophenyl)carbamoylamino]-N-ethylacetamide?
2-[(2-cyano-4-fluorophenyl)carbamoylamino]-N-ethylacetamide has a molecular weight of 264.26 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyano-4-fluorophenyl)carbamoylamino]-N-ethylacetamide is sourced from PubChem (CID 78839111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).