ethyl 2-benzyl-3-[(4-fluorophenyl)methylamino]propanoate

C19H22FNO2 — CID 58000172

IUPACethyl 2-benzyl-3-[(4-fluorophenyl)methylamino]propanoate
SMILESCCOC(=O)C(CNCc1ccc(F)cc1)Cc1ccccc1
InChIInChI=1S/C19H22FNO2/c1-2-23-19(22)17(12-15-6-4-3-5-7-15)14-21-13-16-8-10-18(20)11-9-16/h3-11,17,21H,2,12-14H2,1H3
InChIKeyWCZFEGVUMKBQHV-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.34
Rot. Bonds8

About ethyl 2-benzyl-3-[(4-fluorophenyl)methylamino]propanoate

ethyl 2-benzyl-3-[(4-fluorophenyl)methylamino]propanoate (PubChem CID 58000172) has the molecular formula C19H22FNO2 and a molecular weight of 315.39 g/mol. Its IUPAC name is ethyl 2-benzyl-3-[(4-fluorophenyl)methylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-3-[(4-fluorophenyl)methylamino]propanoate
PubChem CID58000172
Molecular FormulaC19H22FNO2
Molecular Weight315.39 g/mol
Exact Mass315.16
IUPAC Nameethyl 2-benzyl-3-[(4-fluorophenyl)methylamino]propanoate
SMILESCCOC(=O)C(CNCc1ccc(F)cc1)Cc1ccccc1
InChIInChI=1S/C19H22FNO2/c1-2-23-19(22)17(12-15-6-4-3-5-7-15)14-21-13-16-8-10-18(20)11-9-16/h3-11,17,21H,2,12-14H2,1H3
InChIKeyWCZFEGVUMKBQHV-UHFFFAOYSA-N
XLogP3.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-3-[(4-fluorophenyl)methylamino]propanoate?
The IUPAC name of ethyl 2-benzyl-3-[(4-fluorophenyl)methylamino]propanoate (CID 58000172) is ethyl 2-benzyl-3-[(4-fluorophenyl)methylamino]propanoate.
What is the SMILES notation for ethyl 2-benzyl-3-[(4-fluorophenyl)methylamino]propanoate?
The canonical SMILES for ethyl 2-benzyl-3-[(4-fluorophenyl)methylamino]propanoate is CCOC(=O)C(CNCc1ccc(F)cc1)Cc1ccccc1.
What is the InChIKey of ethyl 2-benzyl-3-[(4-fluorophenyl)methylamino]propanoate?
The InChIKey is WCZFEGVUMKBQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO2/c1-2-23-19(22)17(12-15-6-4-3-5-7-15)14-21-13-16-8-10-18(20)11-9-16/h3-11,17,21H,2,12-14H2,1H3.
What are the key properties of ethyl 2-benzyl-3-[(4-fluorophenyl)methylamino]propanoate?
ethyl 2-benzyl-3-[(4-fluorophenyl)methylamino]propanoate has a molecular weight of 315.39 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3-[(4-fluorophenyl)methylamino]propanoate is sourced from PubChem (CID 58000172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).