methyl 3-[benzyl-[(2,4-difluorophenyl)carbamoyl]amino]propanoate

C18H18F2N2O3 — CID 42697996

IUPACmethyl 3-[benzyl-[(2,4-difluorophenyl)carbamoyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C18H18F2N2O3/c1-25-17(23)9-10-22(12-13-5-3-2-4-6-13)18(24)21-16-8-7-14(19)11-15(16)20/h2-8,11H,9-10,12H2,1H3,(H,21,24)
InChIKeyVMHJJRBBVYURRI-UHFFFAOYSA-N
MW348.35 g/mol
LogP3.56
Rot. Bonds6

About methyl 3-[benzyl-[(2,4-difluorophenyl)carbamoyl]amino]propanoate

methyl 3-[benzyl-[(2,4-difluorophenyl)carbamoyl]amino]propanoate (PubChem CID 42697996) has the molecular formula C18H18F2N2O3 and a molecular weight of 348.35 g/mol. Its IUPAC name is methyl 3-[benzyl-[(2,4-difluorophenyl)carbamoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl-[(2,4-difluorophenyl)carbamoyl]amino]propanoate
PubChem CID42697996
Molecular FormulaC18H18F2N2O3
Molecular Weight348.35 g/mol
Exact Mass348.13
IUPAC Namemethyl 3-[benzyl-[(2,4-difluorophenyl)carbamoyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C18H18F2N2O3/c1-25-17(23)9-10-22(12-13-5-3-2-4-6-13)18(24)21-16-8-7-14(19)11-15(16)20/h2-8,11H,9-10,12H2,1H3,(H,21,24)
InChIKeyVMHJJRBBVYURRI-UHFFFAOYSA-N
XLogP3.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-(2,4-difluorophenyl)-1-ethylurea
CID 108989059
ethyl 3-[benzyl-[(4-bromo-2-fluorophenyl)carbamoyl]amino]propanoate
CID 4989631
3-(2,4-difluorophenyl)-1-(2-morpholin-4-ylethyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42697900
1-benzyl-3-(2-chloro-4-fluorophenyl)-1-(4-methoxybutyl)urea
CID 47489067
1-benzyl-3-(2-fluorophenyl)-1-(4-methoxybutyl)urea
CID 47072864
methyl 3-[benzyl-[(4-propan-2-ylphenyl)carbamoyl]amino]propanoate
CID 42698000
1-(2-aminoethyl)-1-benzyl-3-(2-fluorophenyl)urea
CID 61014414
3-[acetyl(2-phenylethyl)amino]-N-(2,4-difluorophenyl)propanamide
CID 113120880
ethyl 3-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]propanoate
CID 42697513
2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4526852
1-ethyl-1-[(3-fluorophenyl)methyl]-3-(2-methoxyphenyl)urea
CID 24528941
3-[acetyl-[(4-chlorophenyl)methyl]amino]-N-(2,4-difluorophenyl)propanamide
CID 113119688

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl-[(2,4-difluorophenyl)carbamoyl]amino]propanoate?
The IUPAC name of methyl 3-[benzyl-[(2,4-difluorophenyl)carbamoyl]amino]propanoate (CID 42697996) is methyl 3-[benzyl-[(2,4-difluorophenyl)carbamoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[benzyl-[(2,4-difluorophenyl)carbamoyl]amino]propanoate?
The canonical SMILES for methyl 3-[benzyl-[(2,4-difluorophenyl)carbamoyl]amino]propanoate is COC(=O)CCN(Cc1ccccc1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of methyl 3-[benzyl-[(2,4-difluorophenyl)carbamoyl]amino]propanoate?
The InChIKey is VMHJJRBBVYURRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O3/c1-25-17(23)9-10-22(12-13-5-3-2-4-6-13)18(24)21-16-8-7-14(19)11-15(16)20/h2-8,11H,9-10,12H2,1H3,(H,21,24).
What are the key properties of methyl 3-[benzyl-[(2,4-difluorophenyl)carbamoyl]amino]propanoate?
methyl 3-[benzyl-[(2,4-difluorophenyl)carbamoyl]amino]propanoate has a molecular weight of 348.35 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl-[(2,4-difluorophenyl)carbamoyl]amino]propanoate is sourced from PubChem (CID 42697996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).