1-(3-amino-2-methylpropyl)-3-(2,4-difluorophenyl)-1-methylurea

C12H17F2N3O — CID 54992200

IUPAC1-(3-amino-2-methylpropyl)-3-(2,4-difluorophenyl)-1-methylurea
SMILESCC(CN)CN(C)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C12H17F2N3O/c1-8(6-15)7-17(2)12(18)16-11-4-3-9(13)5-10(11)14/h3-5,8H,6-7,15H2,1-2H3,(H,16,18)
InChIKeyQRGAPLPELULYBR-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.02
Rot. Bonds4

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

1-(3-amino-2-methylpropyl)-3-(2,4-difluorophenyl)-1-methylurea (PubChem CID 54992200) has the molecular formula C12H17F2N3O and a molecular weight of 257.28 g/mol. Its IUPAC name is 1-(3-amino-2-methylpropyl)-3-(2,4-difluorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-(3-amino-2-methylpropyl)-3-(2,4-difluorophenyl)-1-methylurea
PubChem CID54992200
Molecular FormulaC12H17F2N3O
Molecular Weight257.28 g/mol
Exact Mass257.13
IUPAC Name1-(3-amino-2-methylpropyl)-3-(2,4-difluorophenyl)-1-methylurea
SMILESCC(CN)CN(C)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C12H17F2N3O/c1-8(6-15)7-17(2)12(18)16-11-4-3-9(13)5-10(11)14/h3-5,8H,6-7,15H2,1-2H3,(H,16,18)
InChIKeyQRGAPLPELULYBR-UHFFFAOYSA-N
XLogP2.02
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(3-amino-2-methylpropyl)-3-(2,4-difluorophenyl)-1-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-amino-2-methylpropyl)-2,5-difluoro-N-methylbenzamide
CID 54991847
2-[(2,4-difluorophenyl)carbamoyl-methylamino]propanoic acid
CID 62627122
3-(2,4-difluorophenyl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea
CID 60501770
1-(3-aminopropyl)-3-(2,4-difluorophenyl)-1-propylurea
CID 43288499
3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007174
1-(4-amino-3-methylbutan-2-yl)-3-(2,4-difluorophenyl)urea
CID 113485155
1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,4-difluorophenyl)-1-methylurea
CID 76987456
3-(2-fluorophenyl)-1-(2-hydroxypropyl)-1-methylurea
CID 62334084
1-(4-aminophenyl)-3-(2,4-difluorophenyl)-1-methylurea
CID 43288470
3-[(2-chloro-5-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 107530124
3-(2,4-difluorophenyl)-1-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 46457495
1-[3-(aminomethyl)phenyl]-3-(2,4-difluorophenyl)-1-methylurea
CID 62970793

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-methylpropyl)-3-(2,4-difluorophenyl)-1-methylurea?
The IUPAC name of 1-(3-amino-2-methylpropyl)-3-(2,4-difluorophenyl)-1-methylurea (CID 54992200) is 1-(3-amino-2-methylpropyl)-3-(2,4-difluorophenyl)-1-methylurea.
What is the SMILES notation for 1-(3-amino-2-methylpropyl)-3-(2,4-difluorophenyl)-1-methylurea?
The canonical SMILES for 1-(3-amino-2-methylpropyl)-3-(2,4-difluorophenyl)-1-methylurea is CC(CN)CN(C)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 1-(3-amino-2-methylpropyl)-3-(2,4-difluorophenyl)-1-methylurea?
The InChIKey is QRGAPLPELULYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O/c1-8(6-15)7-17(2)12(18)16-11-4-3-9(13)5-10(11)14/h3-5,8H,6-7,15H2,1-2H3,(H,16,18).
What are the key properties of 1-(3-amino-2-methylpropyl)-3-(2,4-difluorophenyl)-1-methylurea?
1-(3-amino-2-methylpropyl)-3-(2,4-difluorophenyl)-1-methylurea has a molecular weight of 257.28 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-methylpropyl)-3-(2,4-difluorophenyl)-1-methylurea is sourced from PubChem (CID 54992200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).