1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,4-difluorophenyl)-1-methylurea

C12H16F2N4O2 — CID 76987456

IUPAC1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,4-difluorophenyl)-1-methylurea
SMILESCC(CC(N)=NO)N(C)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C12H16F2N4O2/c1-7(5-11(15)17-20)18(2)12(19)16-10-4-3-8(13)6-9(10)14/h3-4,6-7,20H,5H2,1-2H3,(H2,15,17)(H,16,19)
InChIKeyXESGKWGIGPDZSH-UHFFFAOYSA-N
MW286.28 g/mol
LogP1.95
Rot. Bonds4

About 1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,4-difluorophenyl)-1-methylurea

1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,4-difluorophenyl)-1-methylurea (PubChem CID 76987456) has the molecular formula C12H16F2N4O2 and a molecular weight of 286.28 g/mol. Its IUPAC name is 1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,4-difluorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,4-difluorophenyl)-1-methylurea
PubChem CID76987456
Molecular FormulaC12H16F2N4O2
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,4-difluorophenyl)-1-methylurea
SMILESCC(CC(N)=NO)N(C)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C12H16F2N4O2/c1-7(5-11(15)17-20)18(2)12(19)16-10-4-3-8(13)6-9(10)14/h3-4,6-7,20H,5H2,1-2H3,(H2,15,17)(H,16,19)
InChIKeyXESGKWGIGPDZSH-UHFFFAOYSA-N
XLogP1.95
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-1-methyl-3-phenylurea
CID 63224229
2-[(2,4-difluorophenyl)carbamoyl-methylamino]propanoic acid
CID 62627122
1-(3-amino-2-methylpropyl)-3-(2,4-difluorophenyl)-1-methylurea
CID 54992200
1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-propan-2-ylurea
CID 76987840
N-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide
CID 76987520
2-amino-N-(2,4-difluorophenyl)butanamide
CID 43649437
1-(4-aminophenyl)-3-(2,4-difluorophenyl)-1-methylurea
CID 43288470
1-(3-aminopropyl)-3-(2,4-difluorophenyl)-1-propylurea
CID 43288499
3-(2,4-difluorophenyl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea
CID 60501770
N-(2,4-difluorophenyl)-2-methylpentanamide
CID 2904798
4-(2,4-difluoroanilino)-2-methyl-4-oxobutanoic acid
CID 115164947
3-(2,4-difluorophenyl)sulfanyl-N'-hydroxybutanimidamide
CID 76883620

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,4-difluorophenyl)-1-methylurea?
The IUPAC name of 1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,4-difluorophenyl)-1-methylurea (CID 76987456) is 1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,4-difluorophenyl)-1-methylurea.
What is the SMILES notation for 1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,4-difluorophenyl)-1-methylurea?
The canonical SMILES for 1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,4-difluorophenyl)-1-methylurea is CC(CC(N)=NO)N(C)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,4-difluorophenyl)-1-methylurea?
The InChIKey is XESGKWGIGPDZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N4O2/c1-7(5-11(15)17-20)18(2)12(19)16-10-4-3-8(13)6-9(10)14/h3-4,6-7,20H,5H2,1-2H3,(H2,15,17)(H,16,19).
What are the key properties of 1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,4-difluorophenyl)-1-methylurea?
1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,4-difluorophenyl)-1-methylurea has a molecular weight of 286.28 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,4-difluorophenyl)-1-methylurea is sourced from PubChem (CID 76987456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).