3-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methyl-1-(2-methylbutyl)urea

C13H22F2N4O — CID 56787672

IUPAC3-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methyl-1-(2-methylbutyl)urea
SMILESCCC(C)CN(C)C(=O)NCCc1nccn1C(F)F
InChIInChI=1S/C13H22F2N4O/c1-4-10(2)9-18(3)13(20)17-6-5-11-16-7-8-19(11)12(14)15/h7-8,10,12H,4-6,9H2,1-3H3,(H,17,20)
InChIKeyYHLPWEDLYUXXEE-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.51
Rot. Bonds7

About 3-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methyl-1-(2-methylbutyl)urea

3-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methyl-1-(2-methylbutyl)urea (PubChem CID 56787672) has the molecular formula C13H22F2N4O and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methyl-1-(2-methylbutyl)urea.

Molecular Properties

Compound Name3-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methyl-1-(2-methylbutyl)urea
PubChem CID56787672
Molecular FormulaC13H22F2N4O
Molecular Weight288.34 g/mol
Exact Mass288.18
IUPAC Name3-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methyl-1-(2-methylbutyl)urea
SMILESCCC(C)CN(C)C(=O)NCCc1nccn1C(F)F
InChIInChI=1S/C13H22F2N4O/c1-4-10(2)9-18(3)13(20)17-6-5-11-16-7-8-19(11)12(14)15/h7-8,10,12H,4-6,9H2,1-3H3,(H,17,20)
InChIKeyYHLPWEDLYUXXEE-UHFFFAOYSA-N
XLogP2.51
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[3-(1H-imidazol-1-yl)propyl]urea
CID 659695
1-(3-(1H-imidazol-1-yl)propyl)-3-(1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl)urea
CID 659593
1-methyl-2-(pyrrolidin-3-yl)-1H-imidazole
CID 69121108
1-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-3-(3-imidazol-1-ylpropyl)urea
CID 2969946
N,2-dibutylimidazole-1-carboxamide
CID 44306016
N-butyl-2-heptylimidazole-1-carboxamide
CID 44306048
N-butyl-2-ethylimidazole-1-carboxamide
CID 44306049
N-butyl-2-methylimidazole-1-carboxamide
CID 44306463
N-isopropyl-4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinecarboxamide
CID 72866493
3-(2-Isopropyl-imidazol-1-yl)-propylamine
CID 6484135
N-isopropyl-4-((2-methyl-1H-imidazol-1-yl)methyl)piperidine-1-carboxamide
CID 71781144
2-ethyl-N-propyl-1h-imidazole-1-carboxamide
CID 166451160

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methyl-1-(2-methylbutyl)urea?
The IUPAC name of 3-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methyl-1-(2-methylbutyl)urea (CID 56787672) is 3-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methyl-1-(2-methylbutyl)urea.
What is the SMILES notation for 3-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methyl-1-(2-methylbutyl)urea?
The canonical SMILES for 3-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methyl-1-(2-methylbutyl)urea is CCC(C)CN(C)C(=O)NCCc1nccn1C(F)F.
What is the InChIKey of 3-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methyl-1-(2-methylbutyl)urea?
The InChIKey is YHLPWEDLYUXXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N4O/c1-4-10(2)9-18(3)13(20)17-6-5-11-16-7-8-19(11)12(14)15/h7-8,10,12H,4-6,9H2,1-3H3,(H,17,20).
What are the key properties of 3-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methyl-1-(2-methylbutyl)urea?
3-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methyl-1-(2-methylbutyl)urea has a molecular weight of 288.34 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methyl-1-(2-methylbutyl)urea is sourced from PubChem (CID 56787672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).