3-[(4-fluorophenyl)methyl-[(3-phenoxyphenyl)methyl]amino]propanoic acid

C23H22FNO3 — CID 23856943

IUPAC3-[(4-fluorophenyl)methyl-[(3-phenoxyphenyl)methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccc(F)cc1)Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H22FNO3/c24-20-11-9-18(10-12-20)16-25(14-13-23(26)27)17-19-5-4-8-22(15-19)28-21-6-2-1-3-7-21/h1-12,15H,13-14,16-17H2,(H,26,27)
InChIKeyATIMBOOWWVKASX-UHFFFAOYSA-N
MW379.43 g/mol
LogP5.09
Rot. Bonds9

About 3-[(4-fluorophenyl)methyl-[(3-phenoxyphenyl)methyl]amino]propanoic acid

3-[(4-fluorophenyl)methyl-[(3-phenoxyphenyl)methyl]amino]propanoic acid (PubChem CID 23856943) has the molecular formula C23H22FNO3 and a molecular weight of 379.43 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl-[(3-phenoxyphenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl-[(3-phenoxyphenyl)methyl]amino]propanoic acid
PubChem CID23856943
Molecular FormulaC23H22FNO3
Molecular Weight379.43 g/mol
Exact Mass379.16
IUPAC Name3-[(4-fluorophenyl)methyl-[(3-phenoxyphenyl)methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccc(F)cc1)Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H22FNO3/c24-20-11-9-18(10-12-20)16-25(14-13-23(26)27)17-19-5-4-8-22(15-19)28-21-6-2-1-3-7-21/h1-12,15H,13-14,16-17H2,(H,26,27)
InChIKeyATIMBOOWWVKASX-UHFFFAOYSA-N
XLogP5.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.43
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82327653
N'-[(4-fluorophenyl)methyl]-N'-[(3-phenoxyphenyl)methyl]ethane-1,2-diamine
CID 23959578
3-[(4-bromophenyl)methyl-[[3-[2-(dibenzylamino)ethoxy]phenyl]methyl]amino]propanoic acid
CID 66912882
3-[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanoic acid
CID 82327660
azane;3-(dibenzylamino)propanoic acid
CID 162310692
2-[3-(4-fluorophenoxy)phenyl]acetic acid
CID 138754182
3-[(2-amino-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82326758
3-[cyanomethyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82328504
3-[butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82328171
methyl 3-[[4-[2-(dibenzylamino)ethoxy]benzoyl]-[(3-phenoxyphenyl)methyl]amino]propanoate
CID 66912637
2-[benzyl-[(4-fluorophenyl)methyl]amino]ethanol
CID 14800643
N,N-bis[(4-fluorophenyl)methyl]-1-phenylmethanamine
CID 15526238

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl-[(3-phenoxyphenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[(4-fluorophenyl)methyl-[(3-phenoxyphenyl)methyl]amino]propanoic acid (CID 23856943) is 3-[(4-fluorophenyl)methyl-[(3-phenoxyphenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl-[(3-phenoxyphenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methyl-[(3-phenoxyphenyl)methyl]amino]propanoic acid is O=C(O)CCN(Cc1ccc(F)cc1)Cc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl-[(3-phenoxyphenyl)methyl]amino]propanoic acid?
The InChIKey is ATIMBOOWWVKASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO3/c24-20-11-9-18(10-12-20)16-25(14-13-23(26)27)17-19-5-4-8-22(15-19)28-21-6-2-1-3-7-21/h1-12,15H,13-14,16-17H2,(H,26,27).
What are the key properties of 3-[(4-fluorophenyl)methyl-[(3-phenoxyphenyl)methyl]amino]propanoic acid?
3-[(4-fluorophenyl)methyl-[(3-phenoxyphenyl)methyl]amino]propanoic acid has a molecular weight of 379.43 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl-[(3-phenoxyphenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 23856943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).