ethyl 3-[benzyl(1-phenylethyl)amino]-3-(2-fluoro-3-iodophenyl)propanoate

C26H27FINO2 — CID 175563039

IUPACethyl 3-[benzyl(1-phenylethyl)amino]-3-(2-fluoro-3-iodophenyl)propanoate
SMILESCCOC(=O)CC(c1cccc(I)c1F)N(Cc1ccccc1)C(C)c1ccccc1
InChIInChI=1S/C26H27FINO2/c1-3-31-25(30)17-24(22-15-10-16-23(28)26(22)27)29(18-20-11-6-4-7-12-20)19(2)21-13-8-5-9-14-21/h4-16,19,24H,3,17-18H2,1-2H3
InChIKeyQBAWRSRCEIUGLW-UHFFFAOYSA-N
MW531.41 g/mol
LogP6.69
Rot. Bonds9

About ethyl 3-[benzyl(1-phenylethyl)amino]-3-(2-fluoro-3-iodophenyl)propanoate

ethyl 3-[benzyl(1-phenylethyl)amino]-3-(2-fluoro-3-iodophenyl)propanoate (PubChem CID 175563039) has the molecular formula C26H27FINO2 and a molecular weight of 531.41 g/mol. Its IUPAC name is ethyl 3-[benzyl(1-phenylethyl)amino]-3-(2-fluoro-3-iodophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl(1-phenylethyl)amino]-3-(2-fluoro-3-iodophenyl)propanoate
PubChem CID175563039
Molecular FormulaC26H27FINO2
Molecular Weight531.41 g/mol
Exact Mass531.11
IUPAC Nameethyl 3-[benzyl(1-phenylethyl)amino]-3-(2-fluoro-3-iodophenyl)propanoate
SMILESCCOC(=O)CC(c1cccc(I)c1F)N(Cc1ccccc1)C(C)c1ccccc1
InChIInChI=1S/C26H27FINO2/c1-3-31-25(30)17-24(22-15-10-16-23(28)26(22)27)29(18-20-11-6-4-7-12-20)19(2)21-13-8-5-9-14-21/h4-16,19,24H,3,17-18H2,1-2H3
InChIKeyQBAWRSRCEIUGLW-UHFFFAOYSA-N
XLogP6.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.41
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-iodophenyl)propanoic acid
CID 135366534
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-naphthalen-1-ylpropanoate
CID 46837972
ethyl 3-[benzyl(1-phenylethyl)amino]-3-(4-ethoxy-3-fluorophenyl)propanoate
CID 57131511
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoate
CID 140935634
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 (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[3-(trifluoromethyl)phenyl]methyl]phenyl]propanoate
CID 140935942
ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-methylhexanoate
CID 70133570
ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]propanoate
CID 175563101
ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]tetradecanoate
CID 101252579
(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-iodophenyl)propanoic acid
CID 135366817
3-[benzyl(1-phenylethyl)amino]butanoic acid
CID 19790414

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl(1-phenylethyl)amino]-3-(2-fluoro-3-iodophenyl)propanoate?
The IUPAC name of ethyl 3-[benzyl(1-phenylethyl)amino]-3-(2-fluoro-3-iodophenyl)propanoate (CID 175563039) is ethyl 3-[benzyl(1-phenylethyl)amino]-3-(2-fluoro-3-iodophenyl)propanoate.
What is the SMILES notation for ethyl 3-[benzyl(1-phenylethyl)amino]-3-(2-fluoro-3-iodophenyl)propanoate?
The canonical SMILES for ethyl 3-[benzyl(1-phenylethyl)amino]-3-(2-fluoro-3-iodophenyl)propanoate is CCOC(=O)CC(c1cccc(I)c1F)N(Cc1ccccc1)C(C)c1ccccc1.
What is the InChIKey of ethyl 3-[benzyl(1-phenylethyl)amino]-3-(2-fluoro-3-iodophenyl)propanoate?
The InChIKey is QBAWRSRCEIUGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FINO2/c1-3-31-25(30)17-24(22-15-10-16-23(28)26(22)27)29(18-20-11-6-4-7-12-20)19(2)21-13-8-5-9-14-21/h4-16,19,24H,3,17-18H2,1-2H3.
What are the key properties of ethyl 3-[benzyl(1-phenylethyl)amino]-3-(2-fluoro-3-iodophenyl)propanoate?
ethyl 3-[benzyl(1-phenylethyl)amino]-3-(2-fluoro-3-iodophenyl)propanoate has a molecular weight of 531.41 g/mol, XLogP of 6.69, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl(1-phenylethyl)amino]-3-(2-fluoro-3-iodophenyl)propanoate is sourced from PubChem (CID 175563039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).