2-(5-fluoro-2-methoxyphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid

C16H20FN3O3 — CID 46985449

IUPAC2-(5-fluoro-2-methoxyphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid
SMILESCOc1ccc(F)cc1C(C(=O)O)N(C)CCn1ccnc1C
InChIInChI=1S/C16H20FN3O3/c1-11-18-6-7-20(11)9-8-19(2)15(16(21)22)13-10-12(17)4-5-14(13)23-3/h4-7,10,15H,8-9H2,1-3H3,(H,21,22)
InChIKeySBSNQIRRDYNHSN-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.10
Rot. Bonds7

About 2-(5-fluoro-2-methoxyphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid

2-(5-fluoro-2-methoxyphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid (PubChem CID 46985449) has the molecular formula C16H20FN3O3 and a molecular weight of 321.35 g/mol. Its IUPAC name is 2-(5-fluoro-2-methoxyphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-(5-fluoro-2-methoxyphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid
PubChem CID46985449
Molecular FormulaC16H20FN3O3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Name2-(5-fluoro-2-methoxyphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid
SMILESCOc1ccc(F)cc1C(C(=O)O)N(C)CCn1ccnc1C
InChIInChI=1S/C16H20FN3O3/c1-11-18-6-7-20(11)9-8-19(2)15(16(21)22)13-10-12(17)4-5-14(13)23-3/h4-7,10,15H,8-9H2,1-3H3,(H,21,22)
InChIKeySBSNQIRRDYNHSN-UHFFFAOYSA-N
XLogP2.10
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-methoxyphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid?
The IUPAC name of 2-(5-fluoro-2-methoxyphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid (CID 46985449) is 2-(5-fluoro-2-methoxyphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-(5-fluoro-2-methoxyphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid?
The canonical SMILES for 2-(5-fluoro-2-methoxyphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid is COc1ccc(F)cc1C(C(=O)O)N(C)CCn1ccnc1C.
What is the InChIKey of 2-(5-fluoro-2-methoxyphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid?
The InChIKey is SBSNQIRRDYNHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3/c1-11-18-6-7-20(11)9-8-19(2)15(16(21)22)13-10-12(17)4-5-14(13)23-3/h4-7,10,15H,8-9H2,1-3H3,(H,21,22).
What are the key properties of 2-(5-fluoro-2-methoxyphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid?
2-(5-fluoro-2-methoxyphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid has a molecular weight of 321.35 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-methoxyphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid is sourced from PubChem (CID 46985449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).