3-[N-[(3-fluorophenyl)methyl]-3-methoxyanilino]propanoic acid

C17H18FNO3 — CID 82320063

IUPAC3-[N-[(3-fluorophenyl)methyl]-3-methoxyanilino]propanoic acid
SMILESCOc1cccc(N(CCC(=O)O)Cc2cccc(F)c2)c1
InChIInChI=1S/C17H18FNO3/c1-22-16-7-3-6-15(11-16)19(9-8-17(20)21)12-13-4-2-5-14(18)10-13/h2-7,10-11H,8-9,12H2,1H3,(H,20,21)
InChIKeyOUIBDRZZRHHVGQ-UHFFFAOYSA-N
MW303.33 g/mol
LogP3.32
Rot. Bonds7

About 3-[N-[(3-fluorophenyl)methyl]-3-methoxyanilino]propanoic acid

3-[N-[(3-fluorophenyl)methyl]-3-methoxyanilino]propanoic acid (PubChem CID 82320063) has the molecular formula C17H18FNO3 and a molecular weight of 303.33 g/mol. Its IUPAC name is 3-[N-[(3-fluorophenyl)methyl]-3-methoxyanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-[(3-fluorophenyl)methyl]-3-methoxyanilino]propanoic acid
PubChem CID82320063
Molecular FormulaC17H18FNO3
Molecular Weight303.33 g/mol
Exact Mass303.13
IUPAC Name3-[N-[(3-fluorophenyl)methyl]-3-methoxyanilino]propanoic acid
SMILESCOc1cccc(N(CCC(=O)O)Cc2cccc(F)c2)c1
InChIInChI=1S/C17H18FNO3/c1-22-16-7-3-6-15(11-16)19(9-8-17(20)21)12-13-4-2-5-14(18)10-13/h2-7,10-11H,8-9,12H2,1H3,(H,20,21)
InChIKeyOUIBDRZZRHHVGQ-UHFFFAOYSA-N
XLogP3.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-methoxy-N-[(4-methylphenyl)methyl]anilino]propanoic acid
CID 82317360
3-[3-chloro-N-[(3-fluorophenyl)methyl]anilino]propanoic acid
CID 95532653
N'-(3-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]propane-1,3-diamine
CID 28770717
5-[(3-methoxyphenyl)methyl-methylamino]pentanoic acid
CID 61417598
3-[(3-fluorophenyl)methyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]propanoic acid
CID 82310486
3-[3-fluoro-N-[(2-methoxycarbonylphenyl)methyl]anilino]propanoic acid
CID 43831189
3-[N-[(4-fluorophenyl)methyl]-3-methylanilino]propanoic acid
CID 82317416
2-[(3-fluorophenyl)methyl-methylamino]-N-(3-methoxyphenyl)acetamide
CID 8909173
N-[(3-fluorophenyl)methyl]-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 46022383
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 52581023
3-[3-fluoro-N-(2-methylpropyl)anilino]propanoic acid
CID 82319254
1-(3-fluorophenyl)-3-(3-methoxy-N-methylanilino)propan-1-one
CID 62619389

Frequently Asked Questions

What is the IUPAC name of 3-[N-[(3-fluorophenyl)methyl]-3-methoxyanilino]propanoic acid?
The IUPAC name of 3-[N-[(3-fluorophenyl)methyl]-3-methoxyanilino]propanoic acid (CID 82320063) is 3-[N-[(3-fluorophenyl)methyl]-3-methoxyanilino]propanoic acid.
What is the SMILES notation for 3-[N-[(3-fluorophenyl)methyl]-3-methoxyanilino]propanoic acid?
The canonical SMILES for 3-[N-[(3-fluorophenyl)methyl]-3-methoxyanilino]propanoic acid is COc1cccc(N(CCC(=O)O)Cc2cccc(F)c2)c1.
What is the InChIKey of 3-[N-[(3-fluorophenyl)methyl]-3-methoxyanilino]propanoic acid?
The InChIKey is OUIBDRZZRHHVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO3/c1-22-16-7-3-6-15(11-16)19(9-8-17(20)21)12-13-4-2-5-14(18)10-13/h2-7,10-11H,8-9,12H2,1H3,(H,20,21).
What are the key properties of 3-[N-[(3-fluorophenyl)methyl]-3-methoxyanilino]propanoic acid?
3-[N-[(3-fluorophenyl)methyl]-3-methoxyanilino]propanoic acid has a molecular weight of 303.33 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(3-fluorophenyl)methyl]-3-methoxyanilino]propanoic acid is sourced from PubChem (CID 82320063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).