fluorobenzene;2-[3-[2-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]ethyl]phenyl]-2-methylpropanoic acid

C27H34FN3O3 — CID 176991351

IUPACfluorobenzene;2-[3-[2-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]ethyl]phenyl]-2-methylpropanoic acid
SMILESCOc1ncccc1NCCCNCCc1cccc(C(C)(C)C(=O)O)c1.Fc1ccccc1
InChIInChI=1S/C21H29N3O3.C6H5F/c1-21(2,20(25)26)17-8-4-7-16(15-17)10-14-22-11-6-13-23-18-9-5-12-24-19(18)27-3;7-6-4-2-1-3-5-6/h4-5,7-9,12,15,22-23H,6,10-11,13-14H2,1-3H3,(H,25,26);1-5H
InChIKeyJEQZMMYRYPHWIW-UHFFFAOYSA-N
MW467.59 g/mol
LogP4.91
Rot. Bonds11

About fluorobenzene;2-[3-[2-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]ethyl]phenyl]-2-methylpropanoic acid

fluorobenzene;2-[3-[2-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]ethyl]phenyl]-2-methylpropanoic acid (PubChem CID 176991351) has the molecular formula C27H34FN3O3 and a molecular weight of 467.59 g/mol. Its IUPAC name is fluorobenzene;2-[3-[2-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]ethyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Namefluorobenzene;2-[3-[2-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]ethyl]phenyl]-2-methylpropanoic acid
PubChem CID176991351
Molecular FormulaC27H34FN3O3
Molecular Weight467.59 g/mol
Exact Mass467.26
IUPAC Namefluorobenzene;2-[3-[2-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]ethyl]phenyl]-2-methylpropanoic acid
SMILESCOc1ncccc1NCCCNCCc1cccc(C(C)(C)C(=O)O)c1.Fc1ccccc1
InChIInChI=1S/C21H29N3O3.C6H5F/c1-21(2,20(25)26)17-8-4-7-16(15-17)10-14-22-11-6-13-23-18-9-5-12-24-19(18)27-3;7-6-4-2-1-3-5-6/h4-5,7-9,12,15,22-23H,6,10-11,13-14H2,1-3H3,(H,25,26);1-5H
InChIKeyJEQZMMYRYPHWIW-UHFFFAOYSA-N
XLogP4.91
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of fluorobenzene;2-[3-[2-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]ethyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of fluorobenzene;2-[3-[2-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]ethyl]phenyl]-2-methylpropanoic acid (CID 176991351) is fluorobenzene;2-[3-[2-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]ethyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for fluorobenzene;2-[3-[2-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]ethyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for fluorobenzene;2-[3-[2-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]ethyl]phenyl]-2-methylpropanoic acid is COc1ncccc1NCCCNCCc1cccc(C(C)(C)C(=O)O)c1.Fc1ccccc1.
What is the InChIKey of fluorobenzene;2-[3-[2-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]ethyl]phenyl]-2-methylpropanoic acid?
The InChIKey is JEQZMMYRYPHWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3.C6H5F/c1-21(2,20(25)26)17-8-4-7-16(15-17)10-14-22-11-6-13-23-18-9-5-12-24-19(18)27-3;7-6-4-2-1-3-5-6/h4-5,7-9,12,15,22-23H,6,10-11,13-14H2,1-3H3,(H,25,26);1-5H.
What are the key properties of fluorobenzene;2-[3-[2-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]ethyl]phenyl]-2-methylpropanoic acid?
fluorobenzene;2-[3-[2-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]ethyl]phenyl]-2-methylpropanoic acid has a molecular weight of 467.59 g/mol, XLogP of 4.91, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for fluorobenzene;2-[3-[2-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]ethyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 176991351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).