ethyl 3-[benzyl-[(4-bromo-2-fluorophenyl)carbamoyl]amino]propanoate

C19H20BrFN2O3 — CID 4989631

IUPACethyl 3-[benzyl-[(4-bromo-2-fluorophenyl)carbamoyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C19H20BrFN2O3/c1-2-26-18(24)10-11-23(13-14-6-4-3-5-7-14)19(25)22-17-9-8-15(20)12-16(17)21/h3-9,12H,2,10-11,13H2,1H3,(H,22,25)
InChIKeyRHCOKPQUWADQFK-UHFFFAOYSA-N
MW423.28 g/mol
LogP4.58
Rot. Bonds7

About ethyl 3-[benzyl-[(4-bromo-2-fluorophenyl)carbamoyl]amino]propanoate

ethyl 3-[benzyl-[(4-bromo-2-fluorophenyl)carbamoyl]amino]propanoate (PubChem CID 4989631) has the molecular formula C19H20BrFN2O3 and a molecular weight of 423.28 g/mol. Its IUPAC name is ethyl 3-[benzyl-[(4-bromo-2-fluorophenyl)carbamoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl-[(4-bromo-2-fluorophenyl)carbamoyl]amino]propanoate
PubChem CID4989631
Molecular FormulaC19H20BrFN2O3
Molecular Weight423.28 g/mol
Exact Mass422.06
IUPAC Nameethyl 3-[benzyl-[(4-bromo-2-fluorophenyl)carbamoyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C19H20BrFN2O3/c1-2-26-18(24)10-11-23(13-14-6-4-3-5-7-14)19(25)22-17-9-8-15(20)12-16(17)21/h3-9,12H,2,10-11,13H2,1H3,(H,22,25)
InChIKeyRHCOKPQUWADQFK-UHFFFAOYSA-N
XLogP4.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.28
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[benzyl-[(2,4-difluorophenyl)carbamoyl]amino]propanoate
CID 42697996
ethyl 3-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]propanoate
CID 42697513
ethyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate
CID 33142715
ethyl 3-[benzyl(naphthalen-2-ylcarbamoyl)amino]propanoate
CID 3845374
ethyl 3-[acetyl(benzyl)amino]propanoate
CID 14922098
1-benzyl-3-(2,4-difluorophenyl)-1-ethylurea
CID 108989059
1-(2-aminoethyl)-1-benzyl-3-(2-fluorophenyl)urea
CID 61014414
ethyl 3-[benzyl-(5-bromo-2-butoxybenzoyl)amino]propanoate
CID 43910716
ethyl 3-[benzyl-[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]propanoate
CID 43910727
ethyl 3-[2-phenylethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]propanoate
CID 42697979
ethyl 3-[benzyl-[2-(2-methylphenyl)acetyl]amino]propanoate
CID 43910778
N-(4-bromo-2-fluorophenyl)-3-[(4-bromophenyl)methyl-methylamino]propanamide
CID 24588996

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl-[(4-bromo-2-fluorophenyl)carbamoyl]amino]propanoate?
The IUPAC name of ethyl 3-[benzyl-[(4-bromo-2-fluorophenyl)carbamoyl]amino]propanoate (CID 4989631) is ethyl 3-[benzyl-[(4-bromo-2-fluorophenyl)carbamoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[benzyl-[(4-bromo-2-fluorophenyl)carbamoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[benzyl-[(4-bromo-2-fluorophenyl)carbamoyl]amino]propanoate is CCOC(=O)CCN(Cc1ccccc1)C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of ethyl 3-[benzyl-[(4-bromo-2-fluorophenyl)carbamoyl]amino]propanoate?
The InChIKey is RHCOKPQUWADQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN2O3/c1-2-26-18(24)10-11-23(13-14-6-4-3-5-7-14)19(25)22-17-9-8-15(20)12-16(17)21/h3-9,12H,2,10-11,13H2,1H3,(H,22,25).
What are the key properties of ethyl 3-[benzyl-[(4-bromo-2-fluorophenyl)carbamoyl]amino]propanoate?
ethyl 3-[benzyl-[(4-bromo-2-fluorophenyl)carbamoyl]amino]propanoate has a molecular weight of 423.28 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl-[(4-bromo-2-fluorophenyl)carbamoyl]amino]propanoate is sourced from PubChem (CID 4989631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).