1-benzyl-1-(2-cyanoethyl)-3-(2,6-difluorophenyl)urea

C17H15F2N3O — CID 3325886

IUPAC1-benzyl-1-(2-cyanoethyl)-3-(2,6-difluorophenyl)urea
SMILESN#CCCN(Cc1ccccc1)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C17H15F2N3O/c18-14-8-4-9-15(19)16(14)21-17(23)22(11-5-10-20)12-13-6-2-1-3-7-13/h1-4,6-9H,5,11-12H2,(H,21,23)
InChIKeyAPDILZPMJNIXAH-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.91
Rot. Bonds5

About 1-benzyl-1-(2-cyanoethyl)-3-(2,6-difluorophenyl)urea

1-benzyl-1-(2-cyanoethyl)-3-(2,6-difluorophenyl)urea (PubChem CID 3325886) has the molecular formula C17H15F2N3O and a molecular weight of 315.32 g/mol. Its IUPAC name is 1-benzyl-1-(2-cyanoethyl)-3-(2,6-difluorophenyl)urea.

Molecular Properties

Compound Name1-benzyl-1-(2-cyanoethyl)-3-(2,6-difluorophenyl)urea
PubChem CID3325886
Molecular FormulaC17H15F2N3O
Molecular Weight315.32 g/mol
Exact Mass315.12
IUPAC Name1-benzyl-1-(2-cyanoethyl)-3-(2,6-difluorophenyl)urea
SMILESN#CCCN(Cc1ccccc1)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C17H15F2N3O/c18-14-8-4-9-15(19)16(14)21-17(23)22(11-5-10-20)12-13-6-2-1-3-7-13/h1-4,6-9H,5,11-12H2,(H,21,23)
InChIKeyAPDILZPMJNIXAH-UHFFFAOYSA-N
XLogP3.91
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-1-(2-cyanoethyl)-3-(4-methylphenyl)urea
CID 2812361
1,1-dibenzyl-3-(2-chloro-6-fluorophenyl)urea
CID 108896524
1-benzyl-1-(2-cyanoethyl)-3-cyclohexylurea
CID 4685266
1-(2-aminoethyl)-1-benzyl-3-(2-fluorophenyl)urea
CID 61014414
1-benzyl-1-(2-cyanoethyl)-3-(2,4-dimethoxyphenyl)urea
CID 3325887
N,N'-dibenzyl-N,N'-bis(2-cyanoethyl)decanediamide
CID 43911774
2-[carboxymethyl-[(2,6-difluorophenyl)carbamoyl]amino]acetic acid
CID 63644934
N-benzyl-N-(2-cyanoethyl)butanamide
CID 43911640
3-(2,6-difluorophenyl)-1,1-dipropylurea
CID 108991003
N-[benzyl(2-cyanoethyl)carbamothioyl]-2-phenylacetamide
CID 43911967
N-benzyl-2-chloro-N-(2-cyanoethyl)benzamide
CID 43911621
1-(2-aminoethyl)-1-benzyl-3-(4-fluorophenyl)urea
CID 61014415

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(2-cyanoethyl)-3-(2,6-difluorophenyl)urea?
The IUPAC name of 1-benzyl-1-(2-cyanoethyl)-3-(2,6-difluorophenyl)urea (CID 3325886) is 1-benzyl-1-(2-cyanoethyl)-3-(2,6-difluorophenyl)urea.
What is the SMILES notation for 1-benzyl-1-(2-cyanoethyl)-3-(2,6-difluorophenyl)urea?
The canonical SMILES for 1-benzyl-1-(2-cyanoethyl)-3-(2,6-difluorophenyl)urea is N#CCCN(Cc1ccccc1)C(=O)Nc1c(F)cccc1F.
What is the InChIKey of 1-benzyl-1-(2-cyanoethyl)-3-(2,6-difluorophenyl)urea?
The InChIKey is APDILZPMJNIXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O/c18-14-8-4-9-15(19)16(14)21-17(23)22(11-5-10-20)12-13-6-2-1-3-7-13/h1-4,6-9H,5,11-12H2,(H,21,23).
What are the key properties of 1-benzyl-1-(2-cyanoethyl)-3-(2,6-difluorophenyl)urea?
1-benzyl-1-(2-cyanoethyl)-3-(2,6-difluorophenyl)urea has a molecular weight of 315.32 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(2-cyanoethyl)-3-(2,6-difluorophenyl)urea is sourced from PubChem (CID 3325886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).