2-[2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethylamino]acetic acid

C26H29FN2O2 — CID 46199672

IUPAC2-[2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethylamino]acetic acid
SMILESCC(C)N(Cc1ccc(-c2ccc(CCNCC(=O)O)cc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H29FN2O2/c1-19(2)29(25-13-11-24(27)12-14-25)18-21-5-9-23(10-6-21)22-7-3-20(4-8-22)15-16-28-17-26(30)31/h3-14,19,28H,15-18H2,1-2H3,(H,30,31)
InChIKeyLIDQIPYEWBFFPI-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.12
Rot. Bonds10

About 2-[2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethylamino]acetic acid

2-[2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethylamino]acetic acid (PubChem CID 46199672) has the molecular formula C26H29FN2O2 and a molecular weight of 420.53 g/mol. Its IUPAC name is 2-[2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethylamino]acetic acid
PubChem CID46199672
Molecular FormulaC26H29FN2O2
Molecular Weight420.53 g/mol
Exact Mass420.22
IUPAC Name2-[2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethylamino]acetic acid
SMILESCC(C)N(Cc1ccc(-c2ccc(CCNCC(=O)O)cc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H29FN2O2/c1-19(2)29(25-13-11-24(27)12-14-25)18-21-5-9-23(10-6-21)22-7-3-20(4-8-22)15-16-28-17-26(30)31/h3-14,19,28H,15-18H2,1-2H3,(H,30,31)
InChIKeyLIDQIPYEWBFFPI-UHFFFAOYSA-N
XLogP5.12
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]methyl-methylamino]acetic acid
CID 58571289
N-benzyl-2-[2-(4-fluorophenyl)ethylamino]-N-propan-2-ylacetamide
CID 109000424
3-[2-(4-fluorophenyl)ethylamino]-2-methylpropanoic acid
CID 43538395
4-[2-(4-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 115220862
N,N-diethyl-2-[2-(4-fluorophenyl)ethylamino]acetamide
CID 28570858
2-amino-2-[(E)-2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethenyl]propane-1,3-diol
CID 66726745
2-[2-(4-fluorophenyl)ethylamino]-1-(4-propan-2-ylphenyl)ethanone
CID 82101375
N-[4-[benzyl(propan-2-yl)amino]phenyl]-4-fluorobenzenesulfonamide
CID 112985063
[2-(4-fluorophenyl)ethylamino]methanol
CID 69360802
2-[2-(4-fluorophenyl)ethylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 109000448
3-[[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
CID 119912217
2-[2-(3,4-dimethylphenyl)ethylamino]acetic acid
CID 67679767

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethylamino]acetic acid?
The IUPAC name of 2-[2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethylamino]acetic acid (CID 46199672) is 2-[2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethylamino]acetic acid.
What is the SMILES notation for 2-[2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethylamino]acetic acid?
The canonical SMILES for 2-[2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethylamino]acetic acid is CC(C)N(Cc1ccc(-c2ccc(CCNCC(=O)O)cc2)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethylamino]acetic acid?
The InChIKey is LIDQIPYEWBFFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O2/c1-19(2)29(25-13-11-24(27)12-14-25)18-21-5-9-23(10-6-21)22-7-3-20(4-8-22)15-16-28-17-26(30)31/h3-14,19,28H,15-18H2,1-2H3,(H,30,31).
What are the key properties of 2-[2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethylamino]acetic acid?
2-[2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethylamino]acetic acid has a molecular weight of 420.53 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]ethylamino]acetic acid is sourced from PubChem (CID 46199672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).