1-[1-(3,4-difluorophenyl)ethyl]-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea

C16H17F2N3O3 — CID 134008884

IUPAC1-[1-(3,4-difluorophenyl)ethyl]-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea
SMILESCc1cc(C(=O)NNC(=O)NC(C)c2ccc(F)c(F)c2)c(C)o1
InChIInChI=1S/C16H17F2N3O3/c1-8-6-12(10(3)24-8)15(22)20-21-16(23)19-9(2)11-4-5-13(17)14(18)7-11/h4-7,9H,1-3H3,(H,20,22)(H2,19,21,23)
InChIKeyXCCKJYLNHODHPG-UHFFFAOYSA-N
MW337.33 g/mol
LogP2.88
Rot. Bonds3

About 1-[1-(3,4-difluorophenyl)ethyl]-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea

1-[1-(3,4-difluorophenyl)ethyl]-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea (PubChem CID 134008884) has the molecular formula C16H17F2N3O3 and a molecular weight of 337.33 g/mol. Its IUPAC name is 1-[1-(3,4-difluorophenyl)ethyl]-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea.

Molecular Properties

Compound Name1-[1-(3,4-difluorophenyl)ethyl]-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea
PubChem CID134008884
Molecular FormulaC16H17F2N3O3
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Name1-[1-(3,4-difluorophenyl)ethyl]-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea
SMILESCc1cc(C(=O)NNC(=O)NC(C)c2ccc(F)c(F)c2)c(C)o1
InChIInChI=1S/C16H17F2N3O3/c1-8-6-12(10(3)24-8)15(22)20-21-16(23)19-9(2)11-4-5-13(17)14(18)7-11/h4-7,9H,1-3H3,(H,20,22)(H2,19,21,23)
InChIKeyXCCKJYLNHODHPG-UHFFFAOYSA-N
XLogP2.88
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3,4-difluorophenyl)ethyl]-2,4,5-trimethylfuran-3-carboxamide
CID 46522444
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 40635729
N-[1-[2-(2,5-dimethylfuran-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55331925
1-(2,4-difluorophenyl)-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea
CID 51168686
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 18114856
1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-heptan-2-ylurea
CID 47018404
1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(1,2-diphenylethyl)urea
CID 134006560
1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(2-methylpropyl)urea
CID 51650211
N-[1-(3,4-difluorophenyl)ethyl]-4-fluoro-3-methylbenzamide
CID 63213221
1-(3,5-difluorophenyl)-3-[1-(3,4-difluorophenyl)ethyl]urea
CID 47033191
2-bromo-N-[1-(3,4-difluorophenyl)ethyl]-4-fluorobenzamide
CID 60666298
2-bromo-N-[1-(3,4-difluorophenyl)ethyl]-6-fluorobenzamide
CID 115678201

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea?
The IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea (CID 134008884) is 1-[1-(3,4-difluorophenyl)ethyl]-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea.
What is the SMILES notation for 1-[1-(3,4-difluorophenyl)ethyl]-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea?
The canonical SMILES for 1-[1-(3,4-difluorophenyl)ethyl]-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea is Cc1cc(C(=O)NNC(=O)NC(C)c2ccc(F)c(F)c2)c(C)o1.
What is the InChIKey of 1-[1-(3,4-difluorophenyl)ethyl]-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea?
The InChIKey is XCCKJYLNHODHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O3/c1-8-6-12(10(3)24-8)15(22)20-21-16(23)19-9(2)11-4-5-13(17)14(18)7-11/h4-7,9H,1-3H3,(H,20,22)(H2,19,21,23).
What are the key properties of 1-[1-(3,4-difluorophenyl)ethyl]-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea?
1-[1-(3,4-difluorophenyl)ethyl]-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea has a molecular weight of 337.33 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluorophenyl)ethyl]-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea is sourced from PubChem (CID 134008884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).