2-[(3-fluoro-4-pyridinyl)methyl-[(3-methylphenyl)methyl]amino]acetic acid

C16H17FN2O2 — CID 166268278

IUPAC2-[(3-fluoro-4-pyridinyl)methyl-[(3-methylphenyl)methyl]amino]acetic acid
SMILESCc1cccc(CN(CC(=O)O)Cc2ccncc2F)c1
InChIInChI=1S/C16H17FN2O2/c1-12-3-2-4-13(7-12)9-19(11-16(20)21)10-14-5-6-18-8-15(14)17/h2-8H,9-11H2,1H3,(H,20,21)
InChIKeyIBOAJASBGRTUNQ-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.62
Rot. Bonds6

About 2-[(3-fluoro-4-pyridinyl)methyl-[(3-methylphenyl)methyl]amino]acetic acid

2-[(3-fluoro-4-pyridinyl)methyl-[(3-methylphenyl)methyl]amino]acetic acid (PubChem CID 166268278) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 2-[(3-fluoro-4-pyridinyl)methyl-[(3-methylphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3-fluoro-4-pyridinyl)methyl-[(3-methylphenyl)methyl]amino]acetic acid
PubChem CID166268278
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name2-[(3-fluoro-4-pyridinyl)methyl-[(3-methylphenyl)methyl]amino]acetic acid
SMILESCc1cccc(CN(CC(=O)O)Cc2ccncc2F)c1
InChIInChI=1S/C16H17FN2O2/c1-12-3-2-4-13(7-12)9-19(11-16(20)21)10-14-5-6-18-8-15(14)17/h2-8H,9-11H2,1H3,(H,20,21)
InChIKeyIBOAJASBGRTUNQ-UHFFFAOYSA-N
XLogP2.62
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3-fluoro-4-pyridinyl)methyl-[(3-methylphenyl)methyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-fluoro-N-[(3-methylphenyl)methyl]anilino]acetic acid
CID 39372088
2-[3-methyl-N-[(3-methylphenyl)methyl]anilino]acetic acid
CID 39368218
2-[(3-methylphenyl)methyl-propan-2-ylamino]acetic acid
CID 39244683
methyl 2-[benzyl-[(9-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)methyl]amino]acetate
CID 142841781
3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62230250
2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid
CID 65065447
2-[(2-fluoro-5-methylphenyl)methyl-(2-methylpropyl)amino]acetic acid
CID 114055345
2-[(3-aminophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 21460485
2-[carboxymethyl-[(2,4-difluorophenyl)methyl]amino]acetic acid
CID 63645803
2-[carboxymethyl-[(3-ethenylphenyl)methyl]amino]acetic acid
CID 11979845
2-[ethyl-[(4-fluoro-3-methylphenyl)methyl]amino]acetic acid
CID 65063229
(E)-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 54875189

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-pyridinyl)methyl-[(3-methylphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[(3-fluoro-4-pyridinyl)methyl-[(3-methylphenyl)methyl]amino]acetic acid (CID 166268278) is 2-[(3-fluoro-4-pyridinyl)methyl-[(3-methylphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[(3-fluoro-4-pyridinyl)methyl-[(3-methylphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[(3-fluoro-4-pyridinyl)methyl-[(3-methylphenyl)methyl]amino]acetic acid is Cc1cccc(CN(CC(=O)O)Cc2ccncc2F)c1.
What is the InChIKey of 2-[(3-fluoro-4-pyridinyl)methyl-[(3-methylphenyl)methyl]amino]acetic acid?
The InChIKey is IBOAJASBGRTUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-12-3-2-4-13(7-12)9-19(11-16(20)21)10-14-5-6-18-8-15(14)17/h2-8H,9-11H2,1H3,(H,20,21).
What are the key properties of 2-[(3-fluoro-4-pyridinyl)methyl-[(3-methylphenyl)methyl]amino]acetic acid?
2-[(3-fluoro-4-pyridinyl)methyl-[(3-methylphenyl)methyl]amino]acetic acid has a molecular weight of 288.32 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-pyridinyl)methyl-[(3-methylphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 166268278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).