ethyl 3-[benzyl(1-phenylethyl)amino]-3-(4-ethoxy-3-fluorophenyl)propanoate

C28H32FNO3 — CID 57131511

IUPACethyl 3-[benzyl(1-phenylethyl)amino]-3-(4-ethoxy-3-fluorophenyl)propanoate
SMILESCCOC(=O)CC(c1ccc(OCC)c(F)c1)N(Cc1ccccc1)C(C)c1ccccc1
InChIInChI=1S/C28H32FNO3/c1-4-32-27-17-16-24(18-25(27)29)26(19-28(31)33-5-2)30(20-22-12-8-6-9-13-22)21(3)23-14-10-7-11-15-23/h6-18,21,26H,4-5,19-20H2,1-3H3
InChIKeyOWRTZJHTQKFVDJ-UHFFFAOYSA-N
MW449.57 g/mol
LogP6.48
Rot. Bonds11

About ethyl 3-[benzyl(1-phenylethyl)amino]-3-(4-ethoxy-3-fluorophenyl)propanoate

ethyl 3-[benzyl(1-phenylethyl)amino]-3-(4-ethoxy-3-fluorophenyl)propanoate (PubChem CID 57131511) has the molecular formula C28H32FNO3 and a molecular weight of 449.57 g/mol. Its IUPAC name is ethyl 3-[benzyl(1-phenylethyl)amino]-3-(4-ethoxy-3-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl(1-phenylethyl)amino]-3-(4-ethoxy-3-fluorophenyl)propanoate
PubChem CID57131511
Molecular FormulaC28H32FNO3
Molecular Weight449.57 g/mol
Exact Mass449.24
IUPAC Nameethyl 3-[benzyl(1-phenylethyl)amino]-3-(4-ethoxy-3-fluorophenyl)propanoate
SMILESCCOC(=O)CC(c1ccc(OCC)c(F)c1)N(Cc1ccccc1)C(C)c1ccccc1
InChIInChI=1S/C28H32FNO3/c1-4-32-27-17-16-24(18-25(27)29)26(19-28(31)33-5-2)30(20-22-12-8-6-9-13-22)21(3)23-14-10-7-11-15-23/h6-18,21,26H,4-5,19-20H2,1-3H3
InChIKeyOWRTZJHTQKFVDJ-UHFFFAOYSA-N
XLogP6.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 10950163
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)-4-methylphenyl]propanoate
CID 151016640
ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]propanoate
CID 175563101
ethyl 3-[benzyl(1-phenylethyl)amino]-3-(2-fluoro-3-iodophenyl)propanoate
CID 175563039
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-naphthalen-1-ylpropanoate
CID 46837972
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[3-(trifluoromethyl)phenyl]methyl]phenyl]propanoate
CID 140935942
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoate
CID 140935634
3-[benzyl(1-phenylethyl)amino]-3-(4-fluoro-3-phenylphenyl)propanoic acid
CID 135366911
ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-methylhexanoate
CID 70133570
methyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-methoxyphenyl)propanoate
CID 59896331
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid
CID 175004578
ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]tetradecanoate
CID 101252579

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl(1-phenylethyl)amino]-3-(4-ethoxy-3-fluorophenyl)propanoate?
The IUPAC name of ethyl 3-[benzyl(1-phenylethyl)amino]-3-(4-ethoxy-3-fluorophenyl)propanoate (CID 57131511) is ethyl 3-[benzyl(1-phenylethyl)amino]-3-(4-ethoxy-3-fluorophenyl)propanoate.
What is the SMILES notation for ethyl 3-[benzyl(1-phenylethyl)amino]-3-(4-ethoxy-3-fluorophenyl)propanoate?
The canonical SMILES for ethyl 3-[benzyl(1-phenylethyl)amino]-3-(4-ethoxy-3-fluorophenyl)propanoate is CCOC(=O)CC(c1ccc(OCC)c(F)c1)N(Cc1ccccc1)C(C)c1ccccc1.
What is the InChIKey of ethyl 3-[benzyl(1-phenylethyl)amino]-3-(4-ethoxy-3-fluorophenyl)propanoate?
The InChIKey is OWRTZJHTQKFVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO3/c1-4-32-27-17-16-24(18-25(27)29)26(19-28(31)33-5-2)30(20-22-12-8-6-9-13-22)21(3)23-14-10-7-11-15-23/h6-18,21,26H,4-5,19-20H2,1-3H3.
What are the key properties of ethyl 3-[benzyl(1-phenylethyl)amino]-3-(4-ethoxy-3-fluorophenyl)propanoate?
ethyl 3-[benzyl(1-phenylethyl)amino]-3-(4-ethoxy-3-fluorophenyl)propanoate has a molecular weight of 449.57 g/mol, XLogP of 6.48, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl(1-phenylethyl)amino]-3-(4-ethoxy-3-fluorophenyl)propanoate is sourced from PubChem (CID 57131511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).