3-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethyl]-1,1-dimethylurea

C13H16F2N4O — CID 107038837

IUPAC3-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C13H16F2N4O/c1-19(2)13(20)18-4-3-17-8-10-11(14)5-9(7-16)6-12(10)15/h5-6,17H,3-4,8H2,1-2H3,(H,18,20)
InChIKeyBGILLMSJGGUGBS-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.20
Rot. Bonds5

About 3-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethyl]-1,1-dimethylurea

3-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethyl]-1,1-dimethylurea (PubChem CID 107038837) has the molecular formula C13H16F2N4O and a molecular weight of 282.29 g/mol. Its IUPAC name is 3-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethyl]-1,1-dimethylurea
PubChem CID107038837
Molecular FormulaC13H16F2N4O
Molecular Weight282.29 g/mol
Exact Mass282.13
IUPAC Name3-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C13H16F2N4O/c1-19(2)13(20)18-4-3-17-8-10-11(14)5-9(7-16)6-12(10)15/h5-6,17H,3-4,8H2,1-2H3,(H,18,20)
InChIKeyBGILLMSJGGUGBS-UHFFFAOYSA-N
XLogP1.20
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]carbamate
CID 107166170
4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3,5-difluorobenzonitrile
CID 107166144
3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile
CID 107037434
3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
CID 107038100
4-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-3,5-difluorobenzonitrile
CID 107166852
2-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethoxy]acetamide
CID 106235036
4-[(2-ethoxyethylamino)methyl]-3,5-difluorobenzonitrile
CID 107037851
3-[2-[(4-chloro-2,6-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea
CID 75450544
N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]methanesulfonamide
CID 107165844
3,5-difluoro-4-[(5-methylhexylamino)methyl]benzonitrile
CID 107038759
3,5-difluoro-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]benzonitrile
CID 107038407
2-[(4-cyano-2,6-difluorophenyl)methylamino]-N-propylpropanamide
CID 107037878

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethyl]-1,1-dimethylurea (CID 107038837) is 3-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNCc1c(F)cc(C#N)cc1F.
What is the InChIKey of 3-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethyl]-1,1-dimethylurea?
The InChIKey is BGILLMSJGGUGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4O/c1-19(2)13(20)18-4-3-17-8-10-11(14)5-9(7-16)6-12(10)15/h5-6,17H,3-4,8H2,1-2H3,(H,18,20).
What are the key properties of 3-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethyl]-1,1-dimethylurea?
3-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethyl]-1,1-dimethylurea has a molecular weight of 282.29 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 107038837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).